[ CAS No. 16694-17-0 ] {[proInfo.proName]}

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2D 3D

Structure of 16694-17-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16694-17-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16694-17-0 ]

SDS Specification

Alternatived Products of [ 16694-17-0 ]

Product Details of [ 16694-17-0 ]

CAS No. :	16694-17-0	MDL No. :	MFCD01233020
Formula :	C₅H₃BrO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APBIZVFQQBCAAT-UHFFFAOYSA-N
M.W :	207.05	Pubchem ID :	85546
Synonyms :

Calculated chemistry of [ 16694-17-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.98
TPSA :	65.54 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.502 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.316 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.61 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Safety of [ 16694-17-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 16694-17-0 ]

* 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 [ 16694-17-0 ]

[ 16694-17-0 ] Synthesis Path-Downstream 1~2

1
[ 18791-78-1 ]
[ 16694-17-0 ]

Reference： [1]Bulletin de la Societe Chimique de France,1967,p. 4115 - 4120

2
[ 7758-19-2 ]
[ 18791-78-1 ]
sodium dihydrogen phosphate [ No CAS ]
[ 16694-17-0 ]

Yield	Reaction Conditions	Operation in experiment
	With dihydrogen peroxide; In water; acetonitrile;	The crude product of <strong>[18791-78-1]4-bromo-3-thiophenecarbaldehyde</strong> was dissolved in acetonitrile (50 ml), and sodium dihydrogen phosphate (1.2 g) in water (15 ml) and 30% aqueous hydrogen peroxide (3.5 ml) were added. Further, sodium chlorite (3.7 g) in water (40 ml) was added dropwise under ice-cooling. The mixture was stirred at room temperature for 2 hours, alkalified with 1N aqueous sodium hydroxide and washed with diethyl ether. The aqueous layer was acidified with 1N hydrochloric acid and extracted with ethyl acetate. The extract was dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give 4-bromo-3-thiophenecarboxylic acid (3.40 g) as crystals. mp 161-162 C.

Reference： [1]Patent: US5840917,1998,A

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 16694-17-0 ]

Bromides

[ 78071-37-1 ]

Methyl 4-bromothiophene-3-carboxylate

Similarity: 0.91

[ 18791-78-1 ]

4-Bromothiophene-3-carbaldehyde

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[ 100523-84-0 ]

5-Bromothiophene-3-carboxylic acid

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[ 24287-95-4 ]

2-Bromothiophene-3-carboxylic acid

Similarity: 0.66

[ 7311-70-8 ]

2,5-Dibromothiophene-3-carboxylic acid

Similarity: 0.64

Carboxylic Acids

[ 88-13-1 ]

Thiophene-3-carboxylic acid

Similarity: 0.73

[ 4282-29-5 ]

Thiophene-3,4-dicarboxylic acid

Similarity: 0.72

[ 78071-30-4 ]

4-Methylthiophene-3-carboxylic acid

Similarity: 0.72

[ 100523-84-0 ]

5-Bromothiophene-3-carboxylic acid

Similarity: 0.67

[ 24287-95-4 ]

2-Bromothiophene-3-carboxylic acid

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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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P262	Do not get in eyes, on skin, or on clothing.
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Response
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P337	If eye irritation persists:
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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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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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:
P370 + P380	In case of fire: Evacuate area.
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.
Storage
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P401
P402	Store in a dry place.
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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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
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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
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H240	Heating may cause an explosion
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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
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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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. 16694-17-0 ] {[proInfo.proName]}

Quality Control of [ 16694-17-0 ]

Related Doc. of [ 16694-17-0 ]

Product Details of [ 16694-17-0 ]

Calculated chemistry of [ 16694-17-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 16694-17-0 ]

Application In Synthesis of [ 16694-17-0 ]

[ 16694-17-0 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 16694-17-0 ]

Bromides

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 16694-17-0 ]