2-(4-chlorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 19252
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C1(C(C1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO2/c11-7-3-1-6(2-4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)
• InChIKey: JZYXJKBNUJJIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(4-Chloro-phenyl)-cyclopropanecarboxylic acid

Database IDs

• CAS Number: 90940-40-2
• MDL Number: MFCD03419437
• PubChem SID: 160982559
• PubChem CID: 237412

CALCULATED PROPERTIES

• Acid pKa: 3.9329078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0073254
• LogD (pH = 7.4): -0.61496085
• Log P: 2.5813181
• Molar Refractivity: 49.4913 cm^3
• Polarizability: 19.36833 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech