1-benzylcyclopropane-1-carboxylic acid

• ChemBase ID: 235910
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(C(=O)O)(CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CC1)Cc1ccccc1
• InChI: InChI=1S/C11H12O2/c12-10(13)11(6-7-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
• InChIKey: PRZXHBOMTVGLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-benzylcyclopropane-1-carboxylic acid
• Synonyms: 1-benzylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11848883
• PubChem SID: 164291820
• PubChem CID: 562561

CALCULATED PROPERTIES

• Acid pKa: 4.579671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7223048
• LogD (pH = 7.4): -0.052644905
• Log P: 2.6908374
• Molar Refractivity: 49.2399 cm^3
• Polarizability: 19.313942 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.247

Product Information

• Purity: 95%