3-Chloro-5-hydroxybenzoic Acid - CAS 53984-36-4

Catalog:	BB028433
Product Name:	3-Chloro-5-hydroxybenzoic Acid
CAS:	53984-36-4
Synonyms:	3-chloro-5-hydroxybenzoic acid; 3-chloro-5-hydroxybenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-5-hydroxybenzoic acid
Description:	3-Chloro-5-hydroxy BA is an agonist of GPR81 (EC50 = 16 µM) that is inactive against the related GPR109a (HCAR2) receptor.
Molecular Weight:	172.57
Molecular Formula:	C7H5ClO3
Canonical SMILES:	C1=C(C=C(C=C1O)Cl)C(=O)O
InChI:	InChI=1S/C7H5ClO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
InChI Key:	RJOLIYHZZKAIET-UHFFFAOYSA-N
Boiling Point:	364.805 ℃ at 760 mmHg
Purity:	> 98 %
Density:	1.536 g/cm³
Appearance:	Crystalline solid
MDL:	MFCD04114327
LogP:	1.74380

Publication Number	Title	Priority Date
WO-2021165195-A1	Heteroaryl-triazole compounds as pesticides	20200218
CN-110664793-A	Application of 3-hydroxy-5-substituted benzoic acid in preparing external medicine for treating eczema, dermatitis and psoriasis	20191120
CN-110604702-A	Use of 3-hydroxy-5-substituted benzoic acids for the preparation of cosmetic or non-therapeutic skin treatment compositions	20191023
WO-2019049049-A1	SALTS, CO-CRYSTALS, AND CO-CRYSTAL COMPLEXES OF NICOTINE SALTS	20170905
EP-3681865-A1	Nicotine salts, co-crystals, and salt co-crystal complexes	20170905

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GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.9927217
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	171.9927217
Rotatable Bond Count:	1
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8