Product Name

  • Name

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

  • EINECS 604-604-1
  • CAS No. 138716-55-9
  • Density 1.069 g/cm3
  • Solubility
  • Melting Point
  • Formula C14H16N2O
  • Boiling Point 450.593 °C at 760 mmHg
  • Molecular Weight 228.29
  • Flash Point 226.311 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 138716-55-9 (2-[(DIMETHYLAMINO)METHYLENE]-3-(3,4-DIMETHYLPHENYL)-3-OXO-PROPANENITRILE)
  • Hazard Symbols IrritantXi
  • Synonyms 3-(Dimethylamino)-2-(3, 4-dimethylbenzoyl)acrylonitrile;
  • PSA 44.10000
  • LogP 2.45518

2-[(Dimethylamino)methylene]-3-(3, 4-dimethylphenyl)-3-oxo-propanenitrile Specification

The 2-[(Dimethylamino)methylene]-3-(3, 4-dimethylphenyl)-3-oxo-propanenitrile, with the CAS registry number 138716-55-9, is also known as 3-(Dimethylamino)-2-(3, 4-dimethylbenzoyl)acrylonitrile. This chemical's molecular formula is C14H16N2O and molecular weight is 228.29. What's more, its systematic name is 3-(Dimethylamino)-2-(3, 4-dimethylbenzoyl)prop-2-enenitrile. As a chemical, it may cause inflammation to the skin or other mucous membranes.

Physical properties about 2-[(Dimethylamino)methylene]-3-(3, 4-dimethylphenyl)-3-oxo-propanenitrile are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.604; (4)ACD/LogD (pH 7.4): 2.604; (5)ACD/BCF (pH 5.5): 56.117; (6)ACD/BCF (pH 7.4): 56.12; (7)ACD/KOC (pH 5.5): 621.739; (8)ACD/KOC (pH 7.4): 621.775; (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: 1.55; (14)Molar Refractivity: 67.998 cm3; (15)Molar Volume: 213.593 cm3; (16)Polarizability: 26.956×10-24 cm3; (17)Surface Tension: 42.157 dyne/cm; (18)Density: 1.069 g/cm3; (19)Flash Point: 226.311 °C; (20)Enthalpy of Vaporization: 70.949 kJ/mol; (21)Boiling Point: 450.593 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc(cc1C)C(=O)C(=CN(C)C)C#N
(2) InChI: InChI=1/C14H16N2O/c1-10-5-6-12(7-11(10)2)14(17)13(8-15)9-16(3)4/h5-7,9H,1-4H3
(3) InChIKey: DVJLHUYEQFNZOF-UHFFFAOYAO 

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