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2,4-Quinazolinediol, 8-bromo-

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Name

2,4-Quinazolinediol, 8-bromo-

EINECS
CAS No. 331646-99-2 Density 1.959 g/cm3
Solubility Melting Point
Formula C8H5BrN2O2 Boiling Point 537.6 °C at 760 mmHg
Molecular Weight 241.04 Flash Point 278.9 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 331646-99-2 (2,4-Quinazolinediol, 8-bromo-) Hazard Symbols
Synonyms

8-Bromoquinazoline-2,4-diol;8-Bromoquinazoline-2,4(1H,3H)-dione;

 

2,4-Quinazolinediol, 8-bromo- Specification

The 2,4-Quinazolinediol, 8-bromo-, with the CAS registry number 331646-99-2, is also known as 8-Bromoquinazoline-2,4(1H,3H)-dione. This chemical's molecular formula is C8H5BrN2O2 and molecular weight is 241.04. What's more, its systematic name is 8-bromoquinazoline-2,4-diol. 

Physical properties of 2,4-Quinazolinediol, 8-bromo- are: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.23; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 66.24 Å2; (10)Index of Refraction: 1.782; (11)Molar Refractivity: 51.73 cm3; (12)Molar Volume: 123 cm3; (13)Polarizability: 20.5×10-24cm3; (14)Surface Tension: 90.9 dyne/cm; (15)Density: 1.959 g/cm3; (16)Flash Point: 278.9 °C; (17)Enthalpy of Vaporization: 84.52 kJ/mol; (18)Boiling Point: 537.6 °C at 760 mmHg; (19)Vapour Pressure: 3.58E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc2nc(O)nc1c2cccc1Br
(2)InChI: InChI=1S/C8H5BrN2O2/c9-5-3-1-2-4-6(5)10-8(13)11-7(4)12/h1-3H,(H2,10,11,12,13)
(3)InChIKey: XAKSYDAOQDFHDD-UHFFFAOYSA-N

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