5-Chlorobenzimidazole-2-carboxylic Acid - CAS 39811-14-8

Catalog:	BB024143
Product Name:	5-Chlorobenzimidazole-2-carboxylic Acid
CAS:	39811-14-8
Synonyms:	6-chloro-1H-benzimidazole-2-carboxylic acid; 6-chloro-1H-benzimidazole-2-carboxylic acid

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Computed Properties

IUPAC Name:	6-chloro-1H-benzimidazole-2-carboxylic acid
Description:	5-Chlorobenzimidazole-2-carboxylic Acid (CAS# 39811-14-8) is a useful research chemical.
Molecular Weight:	196.59
Molecular Formula:	C8H5ClN2O2
Canonical SMILES:	C1=CC2=C(C=C1Cl)NC(=N2)C(=O)O
InChI:	InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChI Key:	NZIHMSYSZRFUQJ-UHFFFAOYSA-N
Boiling Point:	473.415 °C at 760 mmHg
Density:	1.644 g/cm³
Appearance:	Solid
MDL:	MFCD06739053
LogP:	1.91450

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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:	196.0039551
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	196.0039551
Rotatable Bond Count:	1
Topological Polar Surface Area:	66
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1