1-(3-chlorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 254742
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C1(CC1)(C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C10H9ClO2/c11-8-3-1-2-7(6-8)10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: QUIQAEWPDRXLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3-chlorophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 124276-34-2
• MDL Number: MFCD07374442
• PubChem SID: 164310652
• PubChem CID: 16769144

CALCULATED PROPERTIES

• Acid pKa: 3.8022516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1502925
• LogD (pH = 7.4): -0.4110337
• Log P: 2.8503134
• Molar Refractivity: 49.4437 cm^3
• Polarizability: 19.367218 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%; 98%