2-benzoylcyclopropane-1-carboxylic acid

• ChemBase ID: 798088
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(C(C1)C(=O)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)C1CC1C(=O)O
• InChI: InChI=1S/C11H10O3/c12-10(7-4-2-1-3-5-7)8-6-9(8)11(13)14/h1-5,8-9H,6H2,(H,13,14)
• InChIKey: LKZSGYYDOQYLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-benzoylcyclopropane-1-carboxylic acid
• Synonyms: 2-Benzoyl-cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1601-81-6

CALCULATED PROPERTIES

• Acid pKa: 3.9919624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.016234102
• LogD (pH = 7.4): -1.6302279
• Log P: 1.533434
• Molar Refractivity: 50.0999 cm^3
• Polarizability: 19.387012 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%