1-[(4-chlorophenyl)methyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 279359
• Molecular Formular: C13H15ClO2
• Molecular Mass: 238.71
• Monoisotopic Mass: 238.0760574
• SMILES: C1(C(=O)O)(Cc2ccc(Cl)cc2)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClO2/c14-11-5-3-10(4-6-11)9-13(12(15)16)7-1-2-8-13/h3-6H,1-2,7-9H2,(H,15,16)
• InChIKey: PPILKNABXPXPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-[(4-chlorophenyl)methyl]cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16320496
• PubChem SID: 164335269
• PubChem CID: 54595257

CALCULATED PROPERTIES

• Acid pKa: 4.2568626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9189942
• LogD (pH = 7.4): 1.1900467
• Log P: 4.1840196
• Molar Refractivity: 63.2467 cm^3
• Polarizability: 24.87099 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 4.078

Product Information

• Purity: 95%