2-cyclopropyl-2-phenylacetic acid

• ChemBase ID: 245249
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(CC1)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)C1CC1
• InChI: InChI=1S/C11H12O2/c12-11(13)10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)
• InChIKey: PYBNWSBTADSMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-phenylacetic acid
• IUPAC Traditional name: cyclopropyl(phenyl)acetic acid
• Synonyms: 2-cyclopropyl-2-phenylacetic acid

Database IDs

• MDL Number: MFCD10568714
• PubChem SID: 164301159
• PubChem CID: 14871263

CALCULATED PROPERTIES

• Acid pKa: 4.5337777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4122313
• LogD (pH = 7.4): -0.35962737
• Log P: 2.4218423
• Molar Refractivity: 49.2875 cm^3
• Polarizability: 19.312155 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%