2-chloro-N-(2-cyanoethyl)acetamide

• ChemBase ID: 238840
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: N#CCCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCC#N
• InChI: InChI=1S/C5H7ClN2O/c6-4-5(9)8-3-1-2-7/h1,3-4H2,(H,8,9)
• InChIKey: WECIKJKLCDCIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17756-81-9
• MDL Number: MFCD01733630
• PubChem SID: 164294750
• PubChem CID: 87296

CALCULATED PROPERTIES

• Acid pKa: 10.4682865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49632767
• LogD (pH = 7.4): -0.49665216
• Log P: -0.49632356
• Molar Refractivity: 33.8791 cm^3
• Polarizability: 12.940356 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -0.518

Product Information

• Purity: 95%