Product Name

  • Name

    2-[(DIMETHYLAMINO)METHYLENE]-3-(1-NAPHTHYL)-3-OXO-PROPANENITRILE

  • EINECS 604-604-1
  • CAS No. 52200-20-1
  • Density 1.163 g/cm3
  • Solubility
  • Melting Point
  • Formula C16H14N2O
  • Boiling Point 488.951 °C at 760 mmHg
  • Molecular Weight 250.3
  • Flash Point 249.509 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 52200-20-1 (2-[(DIMETHYLAMINO)METHYLENE]-3-(1-NAPHTHYL)-3-OXO-PROPANENITRILE)
  • Hazard Symbols IrritantXi
  • Synonyms 3-(Dimethylamino)-2-(1-naphthoyl)acrylonitrile;
  • PSA 44.10000
  • LogP 2.99158

1-Naphthalenepropanenitrile,α-[(dimethylamino)methylene]-β-oxo- Specification

The 1-Naphthalenepropanenitrile, α-[(dimethylamino)methylene]-β-oxo-, with the CAS registry number 52200-20-1, is also known as 3-(Dimethylamino)-2-(1-naphthoyl)acrylonitrile. This chemical's molecular formula is C16H14N2O and molecular weight is 250.3. What's more, its systematic name is 3-(Dimethylamino)-2-(naphthalene-1-carbonyl)prop-2-enenitrile. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 1-Naphthalenepropanenitrile, α-[(dimethylamino)methylene]-β-oxo- are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.985; (4)ACD/LogD (pH 7.4): 2.985; (5)ACD/BCF (pH 5.5): 109.245; (6)ACD/BCF (pH 7.4): 109.25; (7)ACD/KOC (pH 5.5): 1001.593; (8)ACD/KOC (pH 7.4): 1001.643; (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: 1.626; (14)Molar Refractivity: 76.19 cm3; (15)Molar Volume: 215.159 cm3; (16)Polarizability: 30.204×10-24 cm3; (17)Surface Tension: 50.233 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 249.509 °C; (20)Enthalpy of Vaporization: 75.516 kJ/mol; (21)Boiling Point: 488.951 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CN(C)C=C(C#N)C(=O)c1cccc2c1cccc2
(2) InChI: InChI=1/C16H14N2O/c1-18(2)11-13(10-17)16(19)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,11H,1-2H3
(3) InChIKey: KVFHVEAEKGPARU-UHFFFAOYAF

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