5-(4-Chloro-3-fluorophenyl)-2-furoic Acid - CAS 893734-58-2

Catalog:	BB062342
Product Name:	5-(4-Chloro-3-fluorophenyl)-2-furoic Acid
CAS:	893734-58-2
Synonyms:	5-(4-Chloro-3-fluorophenyl)-2-furancarboxylic Acid

Technical Data

IUPAC Name:	5-(4-chloro-3-fluorophenyl)furan-2-carboxylic acid
Description:	5-(4-Chloro-3-fluorophenyl)-2-furoic Acid is an impurity of 5-(3-Chlorophenyl)-2-furoic Acid (C378150); a reagent in the synthesis of Dantrolene (D185000) which has the potential to treat vascular dysfunction.
Molecular Weight:	240.61
Molecular Formula:	C11H6ClFO3
Canonical SMILES:	C1=CC(=C(C=C1C2=CC=C(O2)C(=O)O)F)Cl
InChI:	InChI=1S/C11H6ClFO3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
InChI Key:	MDDXHTQNUWCZAW-UHFFFAOYSA-N
References:	Ellis, K.O., et al. J. Pharm. Sci., 69, 327 (1980); Harrison, G.G., et al. Brit. J. Anaesth., 60, 279 (1988); Murasawa, S., et al. Bioorg. Med. Chem., 20, 6384 (2012).

Complexity:	274
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	239.9989499
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	239.9989499
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2