2-phenylcyclopropane-1-carboxylic acid

• ChemBase ID: 91413
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: OC(=O)C1C(C1)c1ccccc1
• Canonical SMILES: OC(=O)C1CC1c1ccccc1
• InChI: InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)
• InChIKey: AHDDRJBFJBDEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-phenylcyclopropane-1-carboxylic acid
• Synonyms: 2-Phenylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00066860
• PubChem SID: 162078112
• PubChem CID: 70323

CALCULATED PROPERTIES

• Acid pKa: 4.537067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.970621
• LogD (pH = 7.4): -0.8014964
• Log P: 1.9772736
• Molar Refractivity: 44.6865 cm^3
• Polarizability: 17.472937 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 86°C
• Hydrophobicity(logP): 1.948

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%