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6-Bromo-1H-1,3-benzodiazole-4-carboxylic Acid

6-Bromo-1H-1,3-benzodiazole-4-carboxylic Acid - CAS 255064-08-5

Catalog:	BB018935
Product Name:	6-Bromo-1H-1,3-benzodiazole-4-carboxylic Acid
CAS:	255064-08-5
Synonyms:	6-bromo-1H-benzimidazole-4-carboxylic acid; 6-bromo-1H-benzimidazole-4-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	6-bromo-1H-benzimidazole-4-carboxylic acid
Description:	6-Bromo-1H-1,3-benzodiazole-4-carboxylic Acid (CAS# 255064-08-5) is a useful research chemical.
Molecular Weight:	241.04
Molecular Formula:	C8H5BrN2O2
Canonical SMILES:	C1=C(C=C(C2=C1NC=N2)C(=O)O)Br
InChI:	InChI=1S/C8H5BrN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
InChI Key:	UPXJWWRKIMKJCY-UHFFFAOYSA-N
Boiling Point:	576.2 °C at 760 mmHg
Density:	1.946 g/cm³
MDL:	MFCD06411035
LogP:	2.02360

Publication Number	Title	Priority Date
WO-2021209485-A1	Benzimidazole derivatives	20200416
CA-3016182-A1	Substituted indole mcl-1 inhibitors	20160304
EP-3340982-A1	Compounds for treatment of immune and inflammatory disorders	20150826
US-2018201580-A1	Compounds for treatment of immune inflammatory disorders	20150826
WO-2017035408-A1	Compounds for treatment of immune and inflammatory disorders	20150826

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[17746-05-3]
Undecanoyl chloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	224
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	239.95344
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	239.95344
Rotatable Bond Count:	1
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7