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

• ChemBase ID: 273221
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: C1(C(C1)C(=O)O)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: OC(=O)C1CC1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H8Cl2O2/c11-8-3-1-2-5(9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)
• InChIKey: GDGXBNVMCFKSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12068284
• PubChem SID: 164329131
• PubChem CID: 43810311

CALCULATED PROPERTIES

• Acid pKa: 3.5451117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.237098
• LogD (pH = 7.4): -0.1760531
• Log P: 3.1853628
• Molar Refractivity: 54.2961 cm^3
• Polarizability: 21.33294 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%