2-(4-phenylcyclohexyl)acetic acid

• ChemBase ID: 272341
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C(=O)(CC1CCC(c2ccccc2)CC1)O
• Canonical SMILES: OC(=O)CC1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C14H18O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,15,16)
• InChIKey: PBYZBGVGPMEGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylcyclohexyl)acetic acid
• IUPAC Traditional name: (4-phenylcyclohexyl)acetic acid
• Synonyms: 2-(4-phenylcyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD03414265
• PubChem SID: 164328251
• PubChem CID: 345877

CALCULATED PROPERTIES

• Acid pKa: 4.8208313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.73848
• LogD (pH = 7.4): 0.9654228
• Log P: 3.499581
• Molar Refractivity: 63.0646 cm^3
• Polarizability: 24.763685 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.864

Product Information

• Purity: 95%