(2Z)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 42036
• Molecular Formular: C11H10Cl2N2
• Molecular Mass: 241.1165
• Monoisotopic Mass: 240.02210369
• SMILES: C(=C\N(C)C)(/c1c(cc(cc1)Cl)Cl)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H10Cl2N2/c1-15(2)7-8(6-14)10-4-3-9(12)5-11(10)13/h3-5,7H,1-2H3/b8-7+
• InChIKey: QTBMTYBKXIUHHH-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: 2-(2,4-Dichlorophenyl)-3-(dimethylamino)-acrylonitrile; 2-(2,4-dichlorophenyl)-3-(dimethylamino)acrylonitrile

Database IDs

• CAS Number: 339009-45-9
• MDL Number: MFCD00141626
• PubChem SID: 162046799
• PubChem CID: 738001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.217513
• LogD (pH = 7.4): 3.221721
• Log P: 3.2217748
• Molar Refractivity: 64.0369 cm^3
• Polarizability: 24.098904 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 69 °C; 66-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%