[ CAS No. 34598-50-0 ] {[proInfo.proName]}

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2D 3D

Structure of 34598-50-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 34598-50-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 34598-50-0 ]

SDS Specification

Alternatived Products of [ 34598-50-0 ]

Product Details of [ 34598-50-0 ]

CAS No. :	34598-50-0	MDL No. :	MFCD06808667
Formula :	C₉H₉BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRXIUUZVRAOHBS-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	13486299
Synonyms :

Calculated chemistry of [ 34598-50-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.93
TPSA :	20.23 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.257 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.32 mg/ml ; 0.00621 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.112 mg/ml ; 0.000524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Safety of [ 34598-50-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 34598-50-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 34598-50-0 ]

[ 34598-50-0 ] Synthesis Path-Downstream 1~3

1
[ 34598-50-0 ]
[ 75476-86-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 1298 - 1307

2
[ 34598-50-0 ]
[ 75476-78-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 1298 - 1307

3
[ 34598-50-0 ]
[ 98-59-9 ]
[ 75476-78-7 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; diethyl ether; toluene;	5-Bromoindene A 1 L three-neck round bottom flask equipped with a condenser, magnetic stir bar, nitrogen inlet, and a thermometer was charged with 5-bromo-1-indanol (56.5 g, 0.265 mol), toluene (300 mL), pyridine (250 mL, 3.1 mol), and p-toluenesulfonyl chloride (55.3 g, 0.29 mol). The mixture was stirred and heated to reflux while dehydration progress was followed by GC. After 7 hours at reflux the dark colored reaction mixture was cooled, quenched by pouring over ice-water (700 mL) containing HCI (12M, 200 mL) and extracted several times with diethyl ether (3 x 250 mL). The combined diethyl ether extracts were washed repeatedly with water, 5% sodium bicarbonate (aqueous), and water then dried over anhydrous magnesium sulfate. Evaporation of diethyl ether followed by vacuum distillation (80 C / 0.5 mm Hg) gave 5-bromoindene (24.0 g, 99+% purity by GC) as a colorless oil. 1H-NMR (CD2Cl2, 500 MHz) delta 7.59 (br s, 1H); 7.38 (dd, JAB=1.5, 8 Hz, 1H), 7.26 (d, JAB=8 Hz, 1H); 6.84 (m, 1H); 6.56 (m, 1H); 3.39 (s, 2H).

Reference： [1]Patent: EP1157047,2003,B1

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Vilsmeier-Haack Reaction

Historical Records

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[ 34598-50-0 ]

Aryls

[ 75476-86-7 ]

6-Bromo-2,3-dihydro-1H-inden-1-ol

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6-Bromo-2,3-dihydro-1H-inden-1-ol

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(S)-1-(3-Bromophenyl)ethanol

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1-(4-Bromophenyl)ethane-1,2-diol

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
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P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
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P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
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P281	Use personal protective equipment as required.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P308	IF exposed or concerned:
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P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
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H222	Extremely flammable aerosol
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H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H311	Toxic in contact with skin
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H370	Causes damage to organs
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H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 34598-50-0 ] {[proInfo.proName]}

Quality Control of [ 34598-50-0 ]

Related Doc. of [ 34598-50-0 ]

Product Details of [ 34598-50-0 ]

Calculated chemistry of [ 34598-50-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 34598-50-0 ]

Application In Synthesis of [ 34598-50-0 ]

[ 34598-50-0 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 34598-50-0 ]

Aryls

Bromides

Alcohols

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 34598-50-0 ]