5-Bromo-2-chloroisonicotinic acid - CAS 886365-31-7

Catalog:	BB039050
Product Name:	5-Bromo-2-chloroisonicotinic acid
CAS:	886365-31-7
Synonyms:	5-bromo-2-chloro-4-pyridinecarboxylic acid; 5-bromo-2-chloropyridine-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-2-chloropyridine-4-carboxylic acid
Description:	5-Bromo-2-chloroisonicotinic acid (CAS# 886365-31-7) is a useful research chemical.
Molecular Weight:	236.45
Molecular Formula:	C6H3BrClNO2
Canonical SMILES:	C1=C(C(=CN=C1Cl)Br)C(=O)O
InChI:	InChI=1S/C6H3BrClNO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H,10,11)
InChI Key:	YRPRNBZLQPBYDS-UHFFFAOYSA-N
Boiling Point:	419.3 ℃ at 760 mmHg
Purity:	97 %
Density:	1.917 g/cm³
Appearance:	Solid
MDL:	MFCD07375114
LogP:	2.19570

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GHS Hazard Statement:	H315 (66.67%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.90357
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	234.90357
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2