2-(3-chlorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 266077
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C1(C(C1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1cccc(c1)Cl
• InChI: InChI=1S/C10H9ClO2/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)
• InChIKey: YGWYJGWUNQIPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3-chlorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11935567
• PubChem SID: 164321987
• PubChem CID: 23423018

CALCULATED PROPERTIES

• Acid pKa: 3.9329004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0073181
• LogD (pH = 7.4): -0.6149649
• Log P: 2.5813181
• Molar Refractivity: 49.4913 cm^3
• Polarizability: 19.368769 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.661

Product Information

• Purity: 95%