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Benzonitrile,3-(2-oxiranyl)-

  • Name Benzonitrile,3-(2-oxiranyl)-
  • EINECSN/A
  • CAS No. 13906-62-2
  • Density1.2 g/cm3
  • PSA36.32000
  • LogP1.62958
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC9H7NO
  • Boiling Point262.3 °C at 760 mmHg
  • Molecular Weight145.161
  • Flash Point109.7 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 13906-62-2 (3-(oxiran-2-yl)benzonitrile)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data4

Benzonitrile,3-(2-oxiranyl)- Specification

The Benzonitrile,3-(2-oxiranyl)-, with the CAS registry number of 13906-62-2, is also known as Benzonitrile,3-oxiranyl- (9CI). This chemical's molecular formula is C9H7NO and molecular weight is 145.0. What's more, its systematic name is 3-Oxiran-2-ylbenzonitrile.

Physical properties about the Benzonitrile,3-(2-oxiranyl)- are: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.05; (4)ACD/LogD (pH 7.4): 1.05; (5)ACD/BCF (pH 5.5): 3.68; (6)ACD/BCF (pH 7.4): 3.68; (7)ACD/KOC (pH 5.5): 88.39; (8)ACD/KOC (pH 7.4): 88.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.32 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 40.25 cm3; (15)Molar Volume: 120.8 cm3; (16)Surface Tension: 49.2 dyne/cm; (17)Density: 1.2 g/cm3; (18)Flash Point: 109.7 °C; (19)Enthalpy of Vaporization: 50.01 kJ/mol; (20)Boiling Point: 262.3 °C at 760 mmHg; (21)Vapour Pressure: 0.011 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cccc(c1)C2CO2
(2) InChI: InChI=1/C9H7NO/c10-5-7-2-1-3-8(4-7)9-6-11-9/h1-4,9H,6H2
(3) InChIKey: CIERCXRPGAPJGE-UHFFFAOYAZ

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