3-Chloro-5-cyanobenzoic Acid - CAS 327056-71-3

Catalog:	BB021373
Product Name:	3-Chloro-5-cyanobenzoic Acid
CAS:	327056-71-3
Synonyms:	3-chloro-5-cyanobenzoic acid; 3-chloro-5-cyanobenzoic acid

Technical Data

Patents

Computed Properties

IUPAC Name:	3-chloro-5-cyanobenzoic acid
Description:	3-Chloro-5-cyanobenzoic Acid (CAS# 327056-71-3 ) is a useful research chemical.
Molecular Weight:	181.58
Molecular Formula:	C8H4ClNO2
Canonical SMILES:	C1=C(C=C(C=C1C(=O)O)Cl)C#N
InChI:	InChI=1S/C8H4ClNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChI Key:	CAZBPYYWJAVBMY-UHFFFAOYSA-N
LogP:	1.90988

Publication Number	Title	Priority Date
WO-2021032687-A1	Antimalarial hexahydropyrimidine analogues	20190819
WO-2018066718-A1	Therapeutic compounds	20161004
AU-2008338965-A1	Tetrahydrocyclopenta[b]indol-3-yl carboxylic acid derivatives useful in the treatment of autoimmune and inflammatory disorders	20071218
CA-2707513-A1	Tetrahydrocyclopenta[b]indol-3-yl carboxylic acid derivatives useful in the treatment of autoimmune and inflammatory disorders	20071218
CN-101945862-A	Tetrahydrocyclopenta[b]indol-3-yl carboxylic acid derivatives useful in the treatment of autoimmune and inflammatory disorders	20071218

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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:	180.9930561
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.9930561
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8