2-Bromo-6-nitrobenzoic Acid - CAS 38876-67-4

Catalog:	BB023787
Product Name:	2-Bromo-6-nitrobenzoic Acid
CAS:	38876-67-4
Synonyms:	2-bromo-6-nitrobenzoic acid; 2-bromo-6-nitrobenzoic acid

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Computed Properties

IUPAC Name:	2-bromo-6-nitrobenzoic acid
Description:	2-Bromo-6-nitrobenzoic Acid (CAS# 38876-67-4) is a useful research chemical compound.
Molecular Weight:	246.01
Molecular Formula:	C7H4BrNO4
Canonical SMILES:	C1=CC(=C(C(=C1)Br)C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C7H4BrNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
InChI Key:	KWNBOCMNFKJJCK-UHFFFAOYSA-N
Boiling Point:	365.286 °C at 760 mmHg
Density:	1.892 g/cm³
Appearance:	Solid
MDL:	MFCD13688997
LogP:	2.57870

Publication Number	Title	Priority Date
EP-2924021-A1	Anti-hiv compound and preparation method and use thereof	20121126
EP-2924021-B1	Anti-hiv compound and preparation method and use thereof	20121126
CN-102924314-A	Preparation method of 2-amino-6-nitrobenzoic acid	20121113
CN-102924314-B	Preparation method of 2-amino-6-nitrobenzoic acid	20121113
US-2015313853-A1	Anti-hiv compound and preparation method and use thereof	20111228

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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:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	244.93237
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	244.93237
Rotatable Bond Count:	1
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9