Methyl 3-Chloro-4-formylbenzoate - CAS 74733-26-9

Catalog:	BB035149
Product Name:	Methyl 3-Chloro-4-formylbenzoate
CAS:	74733-26-9
Synonyms:	3-chloro-4-formylbenzoic acid methyl ester; methyl 3-chloro-4-formylbenzoate

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Computed Properties

IUPAC Name:	methyl 3-chloro-4-formylbenzoate
Description:	Methyl 3-Chloro-4-formylbenzoate (CAS# 74733-26-9) is a useful research chemical.
Molecular Weight:	198.60
Molecular Formula:	C9H7ClO3
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)C=O)Cl
InChI:	InChI=1S/C9H7ClO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3
InChI Key:	HTBWDEJOUJMERN-UHFFFAOYSA-N
LogP:	1.93910

Publication Number	Title	Priority Date
WO-2021161105-A1	P2x3 modulators	20200214
WO-2021032934-A1	Enzyme inhibitors	20190821
WO-2020243135-A1	Fused heterocyclic derivatives	20190528
US-2019322658-A1	Antiproliferation compounds and uses thereof	20180424
WO-2019209759-A1	Antiproliferation compounds and uses thereof	20180424

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.0083718
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.0083718
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9