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17518-85-3

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Basic Information
CAS No.: 17518-85-3
Name: 6,8-DIBROMO-4-QUINAZOLONE
Article Data: 11
Molecular Structure:
Molecular Structure of 17518-85-3 (6,8-DIBROMO-4-QUINAZOLONE)
Formula: C8H4Br2N2O
Molecular Weight: 303.9382
Synonyms: 4(1H)-Quinazolinone,6,8-dibromo- (9CI);4-Quinazolinol, 6,8-dibromo- (6CI);6,8-Dibromo-3,4-dihydroquinazolin-4-one;6,8-Dibromoquinazolin-4(3H)-one;
Density: 2.23 g/cm3
Boiling Point: 408.6 °C at 760 mmHg
Flash Point: 200.9 °C
PSA: 46.01000
LogP: 2.86040
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Specification

The 4(3H)-Quinazolinone,6,8-dibromo-, with the CAS registry number 17518-85-3, is also known as 6,8-Dibromoquinazolin-4-ol. This chemical's molecular formula is C8H4Br2N2O and molecular weight is 303.94. What's more, its systematic name is called 6,8-Dibromoquinazolin-4(1H)-one.

Physical properties about 4(3H)-Quinazolinone,6,8-dibromo- are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.71; (6)ACD/BCF (pH 7.4): 26.71; (7)ACD/KOC (pH 5.5): 365.43; (8)ACD/KOC (pH 7.4): 365.43; (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: 1.766; (14)Molar Refractivity: 56.38 cm3; (15)Molar Volume: 136.1 cm3; (16)Surface Tension: 64.5 dyne/cm; (17)Density: 2.23 g/cm3; (18)Flash Point: 200.9 °C; (19)Enthalpy of Vaporization: 66.06 kJ/mol; (20)Boiling Point: 408.6 °C at 760 mmHg; (21)Vapour Pressure: 6.93E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2cc(Br)c1c(C(=O)\N=C/N1)c2
(2) InChI: InChI=1/C8H4Br2N2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3H,(H,11,12,13)
(3) InChIKey: PCUXMFPULVMCQM-UHFFFAOYAZ