(2Z)-2-(4-chlorophenyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 40951
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: C(=C\N(C)C)(/c1ccc(cc1)Cl)\C#N
• Canonical SMILES: CN(/C=C(/c1ccc(cc1)Cl)\C#N)C
• InChI: InChI=1S/C11H11ClN2/c1-14(2)8-10(7-13)9-3-5-11(12)6-4-9/h3-6,8H,1-2H3/b10-8+
• InChIKey: XWVICHJROMBTEV-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(4-chlorophenyl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-2-(4-chlorophenyl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: 2-(4-Chlorophenyl)-3-(dimethylamino)acrylonitrile

Database IDs

• CAS Number: 40373-88-4
• MDL Number: MFCD00138415
• PubChem SID: 162045714
• PubChem CID: 737639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6096532
• LogD (pH = 7.4): 2.6176276
• Log P: 2.6177301
• Molar Refractivity: 59.2321 cm^3
• Polarizability: 22.197361 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%