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2-(2, 4-Dichlorobenzoyl)-3-(dimethylamino)acrylonitrile

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  • Name 2-(2, 4-Dichlorobenzoyl)-3-(dimethylamino)acrylonitrile
  • EINECSN/A
  • CAS No. 138716-56-0
  • Density1.313 g/cm3
  • PSA44.10000
  • LogP3.14518
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC12H10Cl2N2O
  • Boiling Point473.974 °C at 760 mmHg
  • Molecular Weight269.13
  • Flash Point240.451 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk Codes Xi:Irritant;
  • Molecular Structure
    Molecular Structure of 138716-56-0 (2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(2,4-DICHLOROPHENYL)PROPANENITRILE)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi

2-(2, 4-Dichlorobenzoyl)-3-(dimethylamino)acrylonitrile Specification

The 2-(2, 4-Dichlorobenzoyl)-3-(dimethylamino)acrylonitrile, with the CAS registry number 138716-56-0, is also known as 2-[(Dimethylamino)methylene]-3-oxo-3-(2, 4-dichlorophenyl)propanenitrile.This chemical's molecular formula is C12H10Cl2N2O and molecular weight is 269.13. What's more, its systematic name is 2-(2, 4-Dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 2-(2, 4-Dichlorobenzoyl)-3-(dimethylamino)acrylonitrile are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.854; (4)ACD/LogD (pH 7.4): 2.854; (5)ACD/BCF (pH 5.5): 86.89; (6)ACD/BCF (pH 7.4): 86.892; (7)ACD/KOC (pH 5.5): 850.204; (8)ACD/KOC (pH 7.4): 850.221; (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: 1.579; (14)Molar Refractivity: 68.138 cm3; (15)Molar Volume: 204.945 cm3; (16)Polarizability: 27.012×10-24 cm3; (17)Surface Tension: 48.452 dyne/cm; (18)Density: 1.313 g/cm3; (19)Flash Point: 240.451 °C; (20)Enthalpy of Vaporization: 73.721 kJ/mol; (21)Boiling Point: 473.974 °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)c1ccc(cc1Cl)Cl
(2) InChI: InChI=1/C12H10Cl2N2O/c1-16(2)7-8(6-15)12(17)10-4-3-9(13)5-11(10)14/h3-5,7H,1-2H3
(3) InChIKey: YZCIMQOXZWNHSQ-UHFFFAOYAU

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