2-Bromo-5-cyanobenzoic acid - CAS 845616-12-8

Catalog:	BB037237
Product Name:	2-Bromo-5-cyanobenzoic acid
CAS:	845616-12-8
Synonyms:	2-bromo-5-cyanobenzoic acid; 2-bromo-5-cyanobenzoic acid

Technical Data

Patents

Computed Properties

IUPAC Name:	2-bromo-5-cyanobenzoic acid
Description:	2-Bromo-5-cyanobenzoic acid (CAS# 845616-12-8) is a useful research chemical.
Molecular Weight:	226.03
Molecular Formula:	C8H4BrNO2
Canonical SMILES:	C1=CC(=C(C=C1C#N)C(=O)O)Br
InChI:	InChI=1S/C8H4BrNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
InChI Key:	LFMSICZVBGWOIA-UHFFFAOYSA-N
Boiling Point:	351.982 °C at 760 mmHg
Density:	1.822 g/cm³
LogP:	2.01898

Publication Number	Title	Priority Date
CN-109293586-A	A method of halogen benzoic acid synthesizes quinazolinones under microwave condition in ammonium hydroxide	20181122
TW-202003457-A	Sulfinylaminobenzamide and sulfonylaminobenzamide derivatives	20180522
US-2019359565-A1	Sulfinylaminobenzamide and sulfonylaminobenzamide derivatives	20180522
WO-2019226490-A1	Sulfinylaminobenzamide and sulfonylaminobenzamide derivatives	20180522
AU-2019272538-A1	Sulfinylaminobenzamide and sulfonylaminobenzamide derivatives	20180522

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Complexity:	233
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.94254
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.94254
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8