2-chloro-N-(cyanomethyl)acetamide

• ChemBase ID: 253983
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: N#CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC#N
• InChI: InChI=1S/C4H5ClN2O/c5-3-4(8)7-2-1-6/h2-3H2,(H,7,8)
• InChIKey: BLGRCGIMBCJLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyanomethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(cyanomethyl)acetamide
• Synonyms: 2-chloro-N-(cyanomethyl)acetamide

Database IDs

• MDL Number: MFCD00798455
• PubChem SID: 164309893
• PubChem CID: 15567857

CALCULATED PROPERTIES

• Acid pKa: 5.326904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.061339
• LogD (pH = 7.4): -1.6488887
• Log P: -0.73333627
• Molar Refractivity: 29.1797 cm^3
• Polarizability: 11.134494 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.808

Product Information

• Purity: 95%