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6-Fluoroquinazolin-4-ol

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Name

6-Fluoroquinazolin-4-ol

EINECS
CAS No. 16499-56-2 Density 1.442 g/cm3
Solubility Melting Point
Formula C8H5FN2O Boiling Point 318.266 °C at 760 mmHg
Molecular Weight 164.14 Flash Point 146.282 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 16499-56-2 (4(3H)-Quinazolinone,6-fluoro-) Hazard Symbols
Synonyms

4(1H)-Quinazolinone,6-fluoro- (9CI);6-Fluoroquinazolin-4-one;6-Fluoroquinazolin-4-ol;6-Fluoro-4-hydroxyquinazoline;

 

6-Fluoroquinazolin-4-ol Specification

The IUPAC name of 6-Fluoroquinazolin-4-ol is 6-fluoro-1H-quinazolin-4-one. With the CAS registry number 16499-56-2, it is also named as 4(3H)-Quinazolinone,6-fluoro-. The product's category is Pharmacetical. In addition, its molecular formula is C8H5FN2O and its molecular weight is 164.14.

The other characteristics of 6-Fluoroquinazolin-4-ol can be summarized as: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 67; (8)ACD/KOC (pH 7.4): 67; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.46 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 41.143 cm3; (15)Molar Volume: 113.85 cm3; (16)Polarizability: 16.31×10-24cm3; (17)Surface Tension: 47.57 dyne/cm; (18)Density: 1.442 g/cm3; (19)Flash Point: 146.282 °C; (20)Enthalpy of Vaporization: 55.975 kJ/mol; (21)Boiling Point: 318.266 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1ccc2/N=C\NC(=O)c2c1
(2)InChI: InChI=1/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
(3)InChIKey: WCSMZAHKVXOYLH-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
(5)Std. InChIKey: WCSMZAHKVXOYLH-UHFFFAOYSA-N

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