Product Name

  • Name

    2-[(DIMETHYLAMINO)METHYLENE]-3-(4-METHYLPHENYL)-3-OXO-PROPANENITRILE

  • EINECS
  • CAS No. 96232-41-6
  • Article Data2
  • CAS DataBase
  • Density 1.086 g/cm3
  • Solubility
  • Melting Point 132-134 °C
  • Formula C13H14N2O
  • Boiling Point 420.897 °C at 760 mmHg
  • Molecular Weight 214.267
  • Flash Point 208.351 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 96232-41-6 (2-[(DIMETHYLAMINO)METHYLENE]-3-(4-METHYLPHENYL)-3-OXO-PROPANENITRILE)
  • Hazard Symbols IrritantXi
  • Synonyms 3-(Dimethylamino)-2-(4-methylbenzoyl)acrylonitrile;
  • PSA 44.10000
  • LogP 2.14678

2-[(Dimethylamino)methylene]-3-(4-methylphenyl)-3-oxopropanenitrile Specification

The 2-[(Dimethylamino)methylene]-3-(4-methylphenyl)-3-oxopropanenitrile, with the CAS registry number 96232-41-6, is also known as 3-(Dimethylamino)-2-(4-methylbenzoyl)acrylonitrile. This chemical's molecular formula is C13H14N2O and molecular weight is 214.26. What's more, its IUPAC name is 3-(Dimethylamino)-2-(4-methylbenzoyl)prop-2-enenitrile. Its systematic name is (2E)-3-(Dimethylamino)-2-(4-methylbenzoyl)prop-2-enenitrile. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 2-[(Dimethylamino)methylene]-3-(4-methylphenyl)-3-oxopropanenitrile are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 40; (6)ACD/BCF (pH 7.4): 40; (7)ACD/KOC (pH 5.5): 490; (8)ACD/KOC (pH 7.4): 490; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 63.173 cm3; (15)Molar Volume: 197.318 cm3; (16)Polarizability: 25.044×10-24 cm3; (17)Surface Tension: 43.456 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 208.351 °C; (20)Enthalpy of Vaporization: 67.483 kJ/mol; (21)Boiling Point: 420.897 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(cc1)C)C(\C#N)=C\N(C)C
(2) InChI: InChI=1/C13H14N2O/c1-10-4-6-11(7-5-10)13(16)12(8-14)9-15(2)3/h4-7,9H,1-3H3/b12-9+
(3) InChIKey: FNUVUUPRYIYVRL-FMIVXFBMBX

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