2-(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 269563
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: C1(C(C1)C(=O)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)C1CC1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H8Cl2O2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)
• InChIKey: HNBMCAXNEUPDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068250
• PubChem SID: 164325473
• PubChem CID: 21190572

CALCULATED PROPERTIES

• Acid pKa: 3.5454266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2374015
• LogD (pH = 7.4): -0.17595197
• Log P: 3.1853628
• Molar Refractivity: 54.2961 cm^3
• Polarizability: 21.330153 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%