3-Bromo-2-nitrobenzoic acid - CAS 116529-61-4

Catalog:	BB062113
Product Name:	3-Bromo-2-nitrobenzoic acid
CAS:	116529-61-4
Synonyms:	3-bromo-2-nitrobenzoic acid; 3-Bromo-2-nitro-benzoic acid; Benzoic acid, 3-bromo-2-nitro-; 3-bromo-2-nitrobenzoicacid

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-2-nitrobenzoic acid
Description:	3-Bromo-2-nitrobenzoic acid
Molecular Weight:	246.02
Molecular Formula:	C7H4BrNO4
Canonical SMILES:	C1=CC(=C(C(=C1)Br)[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C7H4BrNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChI Key:	JAURIZJCCFDGDI-UHFFFAOYSA-N

Publication Number	Title	Priority Date
CN-110294742-A	And ring class ASK1 inhibitor and its application	20180321
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US-2019223481-A1	Steviol glycoside solubility enhancers	20171006
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CN-107513020-A	A kind of synthetic method of m-iodonitrobenzene compound	20170801
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CN-107417565-A	Act on the FGFR1 dimethoxy benzene yl-benzamide derivatives of 4 bromine N 3,5 and its preparation and application	20170726
CN-107188840-A	A kind of synthetic method of asymmetric diaryl selenide compound	20170516
CN-107188840-B	A kind of synthetic method of asymmetry diaryl selenide compound	20170516
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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:	83.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2