2,2-dichlorocyclopropane-1-carboxamide

• ChemBase ID: 73980
• Molecular Formular: C4H5Cl2NO
• Molecular Mass: 153.9946
• Monoisotopic Mass: 152.97481915
• SMILES: NC(=O)C1C(C1)(Cl)Cl
• Canonical SMILES: NC(=O)C1CC1(Cl)Cl
• InChI: InChI=1S/C4H5Cl2NO/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H2,7,8)
• InChIKey: POUMCBWMYUEVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichlorocyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-dichlorocyclopropane-1-carboxamide
• Synonyms: 2,2-Dichlorocyclopropane-1-carboxamide

Database IDs

• CAS Number: 75885-60-8
• MDL Number: MFCD00218854
• PubChem SID: 162038899
• PubChem CID: 541927

CALCULATED PROPERTIES

• Acid pKa: 12.244488
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.48782745
• LogD (pH = 7.4): 0.48783293
• Log P: 0.4878274
• Molar Refractivity: 32.0335 cm^3
• Polarizability: 12.456435 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-149°C

Safety Information

• Storage Warning: Irritant