3-Chloro-4-(hydroxymethyl)-benzoic Acid - CAS 1594779-14-2

Catalog:	BB062363
Product Name:	3-Chloro-4-(hydroxymethyl)-benzoic Acid
CAS:	1594779-14-2
Synonyms:	3-chloro-4-(hydroxymethyl)benzoic acid; 3-chloro-4-(hydroxymethyl)benzoicacid; 3-Chloro-4-(hydroxymethyl)-benzoic Acid

Technical Data

IUPAC Name:	3-chloro-4-(hydroxymethyl)benzoic acid
Description:	3-Chloro-4-(hydroxymethyl)-benzoic acid is synthesized from 3-Chloro-4-methylbenzoic acid methyl ester, which is used for optimization of sulfonamide derivatives as highly selective EP1 receptor antagonists.
Molecular Weight:	186.59
Molecular Formula:	C8H7ClO3
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)Cl)CO
InChI:	InChI=1S/C8H7ClO3/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3,10H,4H2,(H,11,12)
InChI Key:	FPXVJBXREBFMGY-UHFFFAOYSA-N
References:	Naganawa, A., et la. Bioorg. Med. Chem., 14, 7774 (2006).

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.0083718
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	186.0083718
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4