1-(2-chlorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 799076
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C1(CC1)(C(=O)O)c1c(cccc1)Cl
• Canonical SMILES: OC(=O)C1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClO2/c11-8-4-2-1-3-7(8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: CODFVANRHMDSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-chlorophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 122143-19-5

CALCULATED PROPERTIES

• Acid pKa: 3.8010864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1491672
• LogD (pH = 7.4): -0.4115699
• Log P: 2.8503134
• Molar Refractivity: 49.4437 cm^3
• Polarizability: 19.371136 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%