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769158-12-5

Basic Information
CAS No.: 769158-12-5
Name: 2-CHLORO-6-FLUOROQUINAZOLIN-4(3H)-ONE
Article Data: 5
Molecular Structure:
Molecular Structure of 769158-12-5 (2-CHLORO-6-FLUOROQUINAZOLIN-4(3H)-ONE)
Formula: C8H4ClFN2O
Molecular Weight: 198.584
Synonyms: 4(1H)-Quinazolinone, 2-chloro-6-fluoro- (9CI);
Density: 1.61 g/cm3
Boiling Point: 339.8 °C at 760 mmHg
Flash Point: 159.3 °C
PSA: 45.75000
LogP: 1.71560
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    SHANGHAI ZZBIO CO. LTD. is a high-tech enterprise involved in oligosaccharides & polysaccharides, PEG & PEGylation and phytochemicals for customers in pharmaceutical industry, food

  • SHANGHAI ZZBIO CO., LTD.

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

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    769158-12-5

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

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    Debyesci is here who supplied several kinds of chemical products to global pharmaceutical, drug discovery, agrochemical and biotechnology industries for four yearsOur key scientific leadership team has gained experience in top research and developmen

    Debyesci is here who supplied several kinds of chemical products to global pharmaceutical, drug discovery, agrochemical and biotechnology industries for four years Our key scienti

  • Debye Scientific

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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