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1016878-52-6

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Basic Information
CAS No.: 1016878-52-6
Name: 7-broMo-3,4-dihydro-2(1H)-Quinoxalinone
Article Data: 2
Molecular Structure:
Molecular Structure of 1016878-52-6 (7-broMo-3,4-dihydro-2(1H)-Quinoxalinone)
Formula: C8H7BrN2O
Molecular Weight: 227.06
Synonyms: 7-Bromo-1,2,3,4-tetrahydroquinoxalin-2-one;7-Bromo-3,4-dihydro-2(1H)-quinoxalinone;
Density: 1.61 g/cm3
Boiling Point: 400.101 °C at 760 mmHg
Flash Point: 195.774 °C
PSA: 44.62000
LogP: 2.03620
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Specification

The 7-Bromo-3,4-dihydro-quinoxalin-2(1H)-one, with the CAS registry number 1016878-52-6, is also known as 2(1H)-quinoxalinone,7-Bromo-3,4-dihydro-. This chemical's molecular formula is C8H7BrN2O and molecular weight is 227.06. What's more, its systematic name is 7-Bromo-3,4-dihydro-2(1H)-quinoxalinone.

Physical properties of 7-Bromo-3,4-dihydro-quinoxalin-2(1H)-one are: (1)ACD/LogP: 1.216; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 4.94; (6)ACD/BCF (pH 7.4): 4.94; (7)ACD/KOC (pH 5.5): 109.07; (8)ACD/KOC (pH 7.4): 109.24; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 48.332 cm3; (15)Molar Volume: 141.011 cm3; (16)Polarizability: 19.16×10-24cm3; (17)Surface Tension: 45.0 dyne/cm; (18)Density: 1.61 g/cm3; (19)Flash Point: 195.774 °C; (20)Enthalpy of Vaporization: 65.092 kJ/mol; (21)Boiling Point: 400.101 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1Br)NC(=O)CN2
(2)Std. InChI: InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-3,10H,4H2,(H,11,12)
(3)Std. InChIKey: ZITQQDFTRWZLSH-UHFFFAOYSA-N