4-Chloro-3-methoxybenzoic acid - CAS 85740-98-3

Name: 4-Chloro-3-methoxybenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037709
Product Name:	4-Chloro-3-methoxybenzoic acid
CAS:	85740-98-3
Synonyms:	Benzoic acid, 4-chloro-3-methoxy-; 3-Methoxy-4-chlorobenzoic acid

Technical Data

IUPAC Name:	4-chloro-3-methoxybenzoic acid
Molecular Weight:	186.59
Molecular Formula:	C8H7ClO3
Canonical SMILES:	COC1=C(C=CC(=C1)C(=O)O)Cl
InChI:	InChI=1S/C8H7ClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:	OXUUNDMDOOXPKY-UHFFFAOYSA-N
Boiling Point:	325.4±22.0°C at 760 mmHg
Melting Point:	210-212°C
Purity:	≥95%
Density:	1.352±0.06 g/cm3
Solubility:	Soluble in Cyclohexane, Ethyl Acetate
Appearance:	White to Almost White Powder to Crystal
Storage:	Store at RT
MDL:	MFCD00269640
LogP:	2.04680

GHS Hazard Statement:	H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P310, P321, P330, P391, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
EP-3632908-A1	Inhibitors of the yap/taz-tead interaction and their use in the treatment of cancer	20181002
EP-3551633-B1	Substituted pyrazoloazepin-4-ones and their use as phosphodiesterase inhibitors	20161212
US-2019119200-A1	Tertiary amides and method of use	20160406
WO-2017177004-A1	Tertiary amides and method of use	20160406
CN-105732366-A	3-methoxy-4-chlorobenzoic acid and preparation method thereof	20160323

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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	186.0083718
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4