(2E)-4-chloro-2-[(dimethylamino)methylidene]-3-oxobutanenitrile

• ChemBase ID: 42340
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: C(=C\N(C)C)(/C(=O)CCl)\C#N
• Canonical SMILES: ClCC(=O)/C(=C/N(C)C)/C#N
• InChI: InChI=1S/C7H9ClN2O/c1-10(2)5-6(4-9)7(11)3-8/h5H,3H2,1-2H3/b6-5+
• InChIKey: DJJKVSPVOUDFGM-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-chloro-2-[(dimethylamino)methylidene]-3-oxobutanenitrile
• IUPAC Traditional name: (2E)-4-chloro-2-[(dimethylamino)methylidene]-3-oxobutanenitrile
• Synonyms: 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile

Database IDs

• MDL Number: MFCD00663746
• PubChem SID: 162047103
• PubChem CID: 738076

CALCULATED PROPERTIES

• Acid pKa: 15.371273
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7995091
• LogD (pH = 7.4): 0.7998064
• Log P: 0.7998102
• Molar Refractivity: 44.3538 cm^3
• Polarizability: 16.322556 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%