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4(3H)-Quinazolinone,6-bromo-2-methyl-

  • Name 4(3H)-Quinazolinone,6-bromo-2-methyl-
  • EINECSN/A
  • CAS No. 5426-59-5
  • Density1.72 g/cm3
  • PSAN/A
  • LogPN/A
  • SolubilityN/A
  • Melting Point298 °C
  • FormulaC9H7BrN2O
  • Boiling Point372.6 °C at 760 mmHg
  • Molecular Weight239.071
  • Flash Point179.1 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety36/37
  • Risk Codes22
  • Molecular Structure
    Molecular Structure of 5426-59-5 (6-BROMO-2-METHYL-3,4-DIHYDROQUINAZOLIN-4-ONE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data19

4(3H)-Quinazolinone,6-bromo-2-methyl- Specification

The 4(3H)-Quinazolinone,6-bromo-2-methyl-, with the CAS registry number 5426-59-5, is also known as 4-Quinazolinol, 6-bromo-2-methyl- and 6-Bromo-2-methylquinazolin-4-ol. This chemical's molecular formula is C9H7BrN2O and molecular weight is 239.0687. What's more, its IUPAC name is called 6-Bromo-2-methyl-1H-quinazolin-4-one.

Physical properties about 4(3H)-Quinazolinone,6-bromo-2-methyl- are: (1)ACD/LogP: 1.49; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 32.67 Å2; (7)Index of Refraction: 1.693; (8)Molar Refractivity: 53.25 cm3; (9)Molar Volume: 138.7 cm3; (10)Surface Tension: 52.4 dyne/cm; (11)Density: 1.72 g/cm3; (12)Flash Point: 179.1 °C; (13)Enthalpy of Vaporization: 61.97 kJ/mol; (14)Boiling Point: 372.6 °C at 760 mmHg; (15)Vapour Pressure: 9.53E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc2N\C(=N/C(=O)c2c1)C
(2) InChI: InChI=1/C9H7BrN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
(3) InChIKey: MNYWPPKPTICBPZ-UHFFFAOYAT

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