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1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid

1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid - CAS 80789-69-1

Catalog:	BB036550
Product Name:	1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid
CAS:	80789-69-1
Synonyms:	1-(4-chlorophenyl)cyclopentane-1-carboxylic acid

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Computed Properties

IUPAC Name:	1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
Description:	1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid (CAS# 80789-69-1) is a useful research chemical.
Molecular Weight:	224.68
Molecular Formula:	C12H13ClO2
Canonical SMILES:	C1CCC(C1)(C2=CC=C(C=C2)Cl)C(=O)O
InChI:	InChI=1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChI Key:	QJNFJEMGWIQMJT-UHFFFAOYSA-N
Boiling Point:	364.6 °C at 760 mmHg
Melting Point:	162-164 °C (lit.)
Purity:	95 %
Density:	1.28 g/cm³
MDL:	MFCD00001373
LogP:	3.23640

Publication Number	Title	Priority Date
CN-113061098-A	Amide compound and derivative thereof, preparation method, pharmaceutical composition and application	20210118
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
WO-2020048830-A1	5-aryl-3,9-diazaspiro[5.5]undecan-2-one compounds	20180903
JP-2019514840-A	Modulator of cystic fibrosis transmembrane conductance regulator protein	20160426
US-10118916-B2	Modulators of cystic fibrosis transmembrane conductance regulator protein	20160426

PMID	Publication Date	Title	Journal
21793560	20110905	Syntheses, molecular structures, electrochemical behavior, theoretical study, and antitumor activities of organotin(IV) complexes containing 1-(4-chlorophenyl)-1-cyclopentanecarboxylato ligands	Inorganic chemistry

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Complexity:	238
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.0604073
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.0604073
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4