3-phenylcyclobutane-1-carboxylic acid

• ChemBase ID: 264787
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(C(=O)O)CC(C1)c1ccccc1
• Canonical SMILES: OC(=O)C1CC(C1)c1ccccc1
• InChI: InChI=1S/C11H12O2/c12-11(13)10-6-9(7-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)
• InChIKey: KOSJHQBPJQYNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-phenylcyclobutane-1-carboxylic acid
• Synonyms: 3-phenylcyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD01734191
• PubChem SID: 164320697
• PubChem CID: 47806

CALCULATED PROPERTIES

• Acid pKa: 4.627012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4952087
• LogD (pH = 7.4): -0.2817681
• Log P: 2.4218423
• Molar Refractivity: 49.2875 cm^3
• Polarizability: 19.313608 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%