Product Name

  • Name

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

  • EINECS 604-604-1
  • CAS No. 52200-18-7
  • Article Data2
  • CAS DataBase
  • Density 1.415g/cm3
  • Solubility
  • Melting Point
  • Formula C12H11BrN2O
  • Boiling Point 452.017 °C at 760 mmHg
  • Molecular Weight 279.13
  • Flash Point 227.172 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 52200-18-7 (2-[(DIMETHYLAMINO)METHYLENE]-3-(4-BROMOPHENYL)-3-OXO-PROPANENITRILE)
  • Hazard Symbols IrritantXi
  • Synonyms 2-(4-Bromobenzoyl)-3-(dimethylamino)acrylonitrile;
  • PSA 44.10000
  • LogP 2.60088

Benzenepropanenitrile,4-bromo-a-[(dimethylamino)methylene]-b-oxo- Specification

The Benzenepropanenitrile,4-bromo-a-[(dimethylamino)methylene]-b-oxo-, with CAS registry number 52200-18-7, has the systematic name of (2E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile. Besides this, it is also called 2-[(Dimethylamino)methylene]-3-(4-bromophenyl)-3-oxo-propanenitrile. And the chemical formula of this chemical is C12H11BrN2O.

Physical properties of Benzenepropanenitrile,4-bromo-a-[(dimethylamino)methylene]-b-oxo-: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 93; (6)ACD/BCF (pH 7.4): 93; (7)ACD/KOC (pH 5.5): 895; (8)ACD/KOC (pH 7.4): 895; (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: 1.584; (14)Molar Refractivity: 66.038 cm3; (15)Molar Volume: 197.228 cm3; (16)Polarizability: 26.179×10-24cm3; (17)Surface Tension: 48.124 dyne/cm; (18)Density: 1.415 g/cm3; (19)Flash Point: 227.172 °C; (20)Enthalpy of Vaporization: 71.117 kJ/mol; (21)Boiling Point: 452.017 °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(Br)cc1)C(\C#N)=C\N(C)C
(2)InChI: InChI=1/C12H11BrN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3/b10-8+
(3)InChIKey: HFPTXOGUUFRBIN-CSKARUKUBE
(4)Std. InChI: InChI=1S/C12H11BrN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3/b10-8+
(5)Std. InChIKey: HFPTXOGUUFRBIN-CSKARUKUSA-N

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