1-(3-chlorophenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 164505
• Molecular Formular: C12H13ClO2
• Molecular Mass: 224.68342
• Monoisotopic Mass: 224.06040734
• SMILES: C1CCC(C1)(c1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C12H13ClO2/c13-10-5-3-4-9(8-10)12(11(14)15)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,14,15)
• InChIKey: GGEPQYZXKVJSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3-Chlorophenyl)cyclopentanecarboxylic Acid

Database IDs

• CAS Number: 143328-21-6
• MDL Number: MFCD03161248
• PubChem SID: 162258640
• PubChem CID: 15742723

CALCULATED PROPERTIES

• Acid pKa: 4.0629888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2903416
• LogD (pH = 7.4): 0.6176161
• Log P: 3.7394507
• Molar Refractivity: 58.6457 cm^3
• Polarizability: 23.033602 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.589

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C377810

A halo-substituted phenylcyclopentyl compound incorporated in the structure of semisynthetic penicillins and cephalosporins to enhance bactericidal activity and reduce toxicities.