2-(2-chlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 43738
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: c1cccc(c1Cl)C(=O)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O/c1-15(2)8-9(7-14)12(16)10-5-3-4-6-11(10)13/h3-6,8H,1-2H3/b9-8+
• InChIKey: SOZNEWYNLUEBPT-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile; (2E)-2-[(E)-2-chlorobenzoyl]-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: 2-(2-chlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile; (2E)-2-[(E)-2-chlorobenzoyl]-3-(dimethylamino)prop-2-enenitrile
• Synonyms: 2-(2-Chlorobenzoyl)-3-(dimethylamino)acrylonitrile

Database IDs

• CAS Number: 52200-17-6
• MDL Number: MFCD09817451
• PubChem SID: 162048501
• PubChem CID: 14673982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.290992
• LogD (pH = 7.4): 2.291123
• Log P: 2.2911246
• Molar Refractivity: 64.6714 cm^3
• Polarizability: 24.054632 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%