2,2-dichlorocyclopropane-1-carboxylic acid

• ChemBase ID: 84898
• Molecular Formular: C4H4Cl2O2
• Molecular Mass: 154.97936
• Monoisotopic Mass: 153.95883473
• SMILES: ClC1(C(C1)C(=O)O)Cl
• Canonical SMILES: OC(=O)C1CC1(Cl)Cl
• InChI: InChI=1S/C4H4Cl2O2/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H,7,8)
• InChIKey: GVGFEJPTKINGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichlorocyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dichlorocyclopropane-1-carboxylic acid
• Synonyms: 2,2-dichlorocyclopropane-1-carboxylic acid; 2,2-Dichloro-cyclopropanecarboxylic acid

Database IDs

• CAS Number: 5365-14-0
• MDL Number: MFCD00180924
• PubChem SID: 162072014
• PubChem CID: 2794975

CALCULATED PROPERTIES

• Acid pKa: 3.2028143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9798789
• LogD (pH = 7.4): -2.1501765
• Log P: 1.29477
• Molar Refractivity: 30.2113 cm^3
• Polarizability: 11.8502 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.126

Product Information

• Purity: 95%