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4(3H)-Quinazolinone, 2-chloro-6-fluoro-

  • Name 4(3H)-Quinazolinone, 2-chloro-6-fluoro-
  • EINECSN/A
  • CAS No. 769158-12-5
  • Density1.61 g/cm3
  • PSA45.75000
  • LogP1.71560
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC8H4ClFN2O
  • Boiling Point339.8 °C at 760 mmHg
  • Molecular Weight198.584
  • Flash Point159.3 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 769158-12-5 (2-CHLORO-6-FLUOROQUINAZOLIN-4(3H)-ONE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data5

4(3H)-Quinazolinone, 2-chloro-6-fluoro- Specification

The 4(3H)-Quinazolinone, 2-chloro-6-fluoro-, with the CAS registry number 769158-12-5, is also known as 2-Chloro-6-fluoroquinazolin-4(1H)-one. This chemical's molecular formula is C8H4ClFN2O and molecular weight is 198.5816. What's more, its IUPAC name is called 2-Chloro-6-fluoro-1H-quinazolin-4-one.

Physical properties about 4(3H)-Quinazolinone, 2-chloro-6-fluoro- are: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 13.1; (6)ACD/BCF (pH 7.4): 13.1; (7)ACD/KOC (pH 5.5): 219.43; (8)ACD/KOC (pH 7.4): 219.43; (9)#H bond acceptors: 3; (10) #H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 45.74 cm3; (15)Molar Volume: 123.2 cm3; (16)Surface Tension: 50.1 dyne/cm; (17)Density: 1.61 g/cm3; (18)Flash Point: 159.3 °C; (19)Enthalpy of Vaporization: 58.32 kJ/mol; (20)Boiling Point: 339.8 °C at 760 mmHg; (21)Vapour Pressure: 9E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc2NC(\Cl)=N/C(=O)c2c1
(2) InChI: InChI=1/C8H4ClFN2O/c9-8-11-6-2-1-4(10)3-5(6)7(13)12-8/h1-3H,(H,11,12,13)
(3) InChIKey: CBHYEOLZQCLMSY-UHFFFAOYAQ

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