3-Bromo-2-methoxybenzoic acid - CAS 101084-39-3

Name: 3-Bromo-2-methoxybenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	3-bromo-2-methoxybenzoic acid
Description:	3-Bromo-2-methoxybenzoic acid (CAS# 101084-39-3) is a reactant that has been used in the preparation of biphenylic carboxamides as potent and selective CB2 receptor ligands.
Molecular Weight:	231.04
Molecular Formula:	C8H7BrO3
Canonical SMILES:	COC1=C(C=CC=C1Br)C(=O)O
InChI:	InChI=1S/C8H7BrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:	PIBPHOFXQUUPTM-UHFFFAOYSA-N
Boiling Point:	327.6 °C at 760 mmHg
Melting Point:	121-123 °C
Purity:	98 %
Density:	1.625 g/cm³
Appearance:	White to tan solid
Storage:	Keep Cold
MDL:	MFCD00045840
LogP:	2.15590

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-111518147-A	Benzoylanilide compound and application thereof in preparing sensitizer of pseudomonas aeruginosa inhibitor	20200429
WO-2021204626-A1	Aryl and heteroaryl-carboxamide substituted heteroaryl compounds as tyk2 inhibitors	20200406
WO-2020092947-A1	Compounds and methods of inhibiting bacterial chaperonin systems	20181102
AU-2018246341-A1	Compounds useful as inhibitors of ALCAT 1	20170331
CA-3058533-A1	Compounds useful as inhibitors of alcat 1	20170331

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.95786
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	229.95786
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1