3-Chloro-4-methoxybenzoic acid - CAS 37908-96-6

Catalog:	BB023463
Product Name:	3-Chloro-4-methoxybenzoic acid
CAS:	37908-96-6
Synonyms:	3-chloro-4-methoxybenzoic acid

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Computed Properties

IUPAC Name:	3-chloro-4-methoxybenzoic acid
Description:	3-Chloro-4-methoxybenzoic acid (CAS# 37908-96-6) is used in the synthesis of cyclooxygenase-2 (COX-2) inhibitors, NSAIDs used in the treatment of inflammation or pain.
Molecular Weight:	186.59
Molecular Formula:	C8H7ClO3
Canonical SMILES:	COC1=C(C=C(C=C1)C(=O)O)Cl
InChI:	InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:	IBCQUQXCTOPJOD-UHFFFAOYSA-N
Boiling Point:	304.8 ℃ at 760 mmHg
Density:	1.352 g/cm³
MDL:	MFCD00016512
LogP:	2.04680

Publication Number	Title	Priority Date
CN-113248473-A	Preparation and medical application of targeted GSK3 alpha/beta degradation agent	20210526
JP-2021134343-A	A reactive mixture containing a plurality of reactive components and a polymer having an aryl ether ketone structure obtained from this mixture.	20200227
CN-110438193-A	A kind of method that mixed fermentation with various bacterium prepares curvularin	20190813
WO-2020254831-A1	Bicyclic heterocyclic compounds as inhibitors ofbcdin3d activity	20190620
US-2020148634-A1	Acly inhibitors and uses thereof	20181109

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GHS Hazard Statement:	H301 (86.36%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Danger

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:	2.2