1-(3,4-dichlorophenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 311706
• Molecular Formular: C12H12Cl2O2
• Molecular Mass: 259.12848
• Monoisotopic Mass: 258.02143498
• SMILES: C1(c2cc(c(cc2)Cl)Cl)(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H12Cl2O2/c13-9-4-3-8(7-10(9)14)12(11(15)16)5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,15,16)
• InChIKey: JYVJTQGEWALLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3,4-dichlorophenyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 437650-06-1
• MDL Number: MFCD03161249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.563344
• LogD (pH = 7.4): 1.0459046
• Log P: 4.3434954
• Molar Refractivity: 63.4505 cm^3
• Polarizability: 24.979578 Å^3
• Polar Surface Area: 37.3 Å^2