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[ CAS No. 56961-26-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 56961-26-3

Chemical Structure| 56961-26-3

Structure of 56961-26-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 56961-26-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 56961-26-3 ]

SDS Specification

Alternatived Products of [ 56961-26-3 ]

Product Citations

Product Details of [ 56961-26-3 ]

CAS No. :	56961-26-3	MDL No. :	MFCD00672931
Formula :	C₇H₄BrClO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SITHNMNGOHVILG-UHFFFAOYSA-N
M.W :	235.46	Pubchem ID :	33123
Synonyms :

Calculated chemistry of [ 56961-26-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.11
TPSA :	37.3 ?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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0976 mg/ml ; 0.000414 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.146 mg/ml ; 0.000618 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.134 mg/ml ; 0.000568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Safety of [ 56961-26-3 ]

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

Application In Synthesis of [ 56961-26-3 ]

* 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 [ 56961-26-3 ]

[ 56961-26-3 ] Synthesis Path-Downstream 1~2

1
[ 124-38-9 ]
[ 104514-49-0 ]
[ 93224-85-2 ]
[ 56961-26-3 ]

Reference： [1]Synlett,2006,p. 1948 - 1952
[2]Magnetic Resonance in Chemistry,2006,vol. 44,p. 1041 - 1043

2
[ 56961-26-3 ]
[ 96558-73-5 ]

Yield	Reaction Conditions	Operation in experiment
	With diphenyl phosphoryl azide; triethylamine; In toluene; tert-butyl alcohol; at 80 - 100℃; for 20h;	Starting from 2-bromo-3-chloro-benzoic acid (500 mg; CAS 56961-26-3) dissolved in 5 ml toluene, was treated with triethylamine (0.3 ml), diphenylphosphorylazide (0.69 ml) and t-butanol (3.6 ml) and heated 2 hrs at 80 C. Additional tert-butanol (3.6 ml) was added and the solution stirred 18 hrs at 100 C. The reaction mixture was evaporated to dryness and chromatographed (silica gel; AcOEt/heptane, 1/19) to yield 2-bromo-3-chloro-phenylamine as a white solid (410 mg). MS: 305/307 (M+H+)+.

Reference： [1]Patent: US2007/112012,2007,A1 .Location in patent: Page/Page column 27
[2]Patent: WO2013/148603,2013,A1

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? 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 ? Vilsmeier-Haack Reaction

Historical Records

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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Code	Phrase
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P221	Take any precaution to avoid mixing with combustibles
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P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
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P262	Do not get in eyes, on skin, or on clothing.
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Response
Code	Phrase
P301	IF SWALLOWED:
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P320
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P321
P322
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P342	If experiencing respiratory symptoms:
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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:
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.
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Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
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P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
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
H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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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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