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

• ChemBase ID: 254039
• Molecular Formular: C13H15ClO2
• Molecular Mass: 238.71
• Monoisotopic Mass: 238.0760574
• SMILES: C1(C(=O)O)(c2cc(Cl)ccc2)CCCCC1
• Canonical SMILES: Clc1cccc(c1)C1(CCCCC1)C(=O)O
• InChI: InChI=1S/C13H15ClO2/c14-11-6-4-5-10(9-11)13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)
• InChIKey: IKAIZSGHPLHGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(3-chlorophenyl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 610791-40-7
• MDL Number: MFCD08444744
• PubChem SID: 164309949
• PubChem CID: 16228182

CALCULATED PROPERTIES

• Acid pKa: 4.1695642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.836488
• LogD (pH = 7.4): 1.1300865
• Log P: 4.1840196
• Molar Refractivity: 63.2467 cm^3
• Polarizability: 24.86943 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.148

Product Information

• Purity: 95%