2-cyanoacetyl chloride

• ChemBase ID: 237351
• Molecular Formular: C3H2ClNO
• Molecular Mass: 103.50708
• Monoisotopic Mass: 102.98249137
• SMILES: N#CCC(=O)Cl
• Canonical SMILES: ClC(=O)CC#N
• InChI: InChI=1S/C3H2ClNO/c4-3(6)1-2-5/h1H2
• InChIKey: GEQZTCMVWVDEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanoacetyl chloride
• IUPAC Traditional name: 2-cyanoacetyl chloride
• Synonyms: 2-cyanoacetyl chloride

Database IDs

• MDL Number: MFCD13689039
• PubChem SID: 164293261
• PubChem CID: 11051594

CALCULATED PROPERTIES

• Acid pKa: 7.6133895
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25683227
• LogD (pH = 7.4): 0.053104907
• Log P: 0.26016125
• Molar Refractivity: 21.8256 cm^3
• Polarizability: 8.196629 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.521

Product Information

• Purity: 95%