3-chloro-4-formylbenzoic acid - CAS 58588-59-3

Catalog:	BB030097
Product Name:	3-chloro-4-formylbenzoic acid
CAS:	58588-59-3
Synonyms:	3-chloro-4-formylbenzoic acid; 3-chloro-4-formylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-4-formylbenzoic acid
Description:	3-chloro-4-formylbenzoic acid (CAS# 58588-59-3) is a reagent in the synthesis of potential retinoid x receptor selective agonists used in the treatment of T-cell lymphoma.
Molecular Weight:	184.575
Molecular Formula:	C8H5ClO3
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)Cl)C=O
InChI:	InChI=1S/C8H5ClO3/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-4H,(H,11,12)
InChI Key:	STTXUSSNIZOQGV-UHFFFAOYSA-N
LogP:	1.85070

Publication Number	Title	Priority Date
CN-111763177-A	Synthesis of quinazoline compound and triple negative breast cancer resistance effect thereof	20200709
CN-113493444-A	Compound and preparation method and application thereof	20200320
EP-3875452-A1	Monoacylglycerol lipase inhibitors	20200304
WO-2021175913-A1	Monoacylglycerol lipase inhibitors	20200304
WO-2021160132-A1	Heterocyclic compound, preparation method therefor, and use thereof	20200214

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Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	183.9927217
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	183.9927217
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3