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7-Bromo-5-methylbenzo[e][1,2,4]triazin-3-amine (867330-26-5)

Identification
Name:7-Bromo-5-methylbenzo[e][1,2,4]triazin-3-amine
Synonyms:7-Bromo-5-methyl-1,2,4-benzotriazin-3-amine
CAS:867330-26-5
Molecular Formula: C8H7BrN4
Molecular Weight: 239.07
InChI: InChI=1/C8H7BrN4/c1-4-2-5(9)3-6-7(4)11-8(10)13-12-6/h2-3H,1H3,(H2,10,11,13)
Molecular Structure: (C8H7BrN4) 7-Bromo-5-methyl-1,2,4-benzotriazin-3-amine
Properties
Density:1.732
Refractive index:1.731
Specification:

The 7-Bromo-5-methylbenzo[e][1,2,4]triazin-3-amine, with the cas registry number 867330-26-5, has the systematic name of 7-bromo-5-methyl-1,2,4-benzotriazin-3-amine. The molecular formula of the chemical is C8H7BrN4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.746; (4)ACD/LogD (pH 7.4): 1.746; (5)ACD/BCF (pH 5.5): 12.504; (6)ACD/BCF (pH 7.4): 12.505; (7)ACD/KOC (pH 5.5): 212.265; (8)ACD/KOC (pH 7.4): 212.279; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 64.69 Å2; (13)Index of Refraction: 1.731; (14)Molar Refractivity: 55.12 cm3; (15)Molar Volume: 137.961 cm3; (16)Polarizability: 21.851×10-24cm3; (17)Surface Tension: 76.135 dyne/cm; (18)Density: 1.733 g/cm3; (19)Flash Point: 216.541 °C; (20)Enthalpy of Vaporization: 69.056 kJ/mol; (21)Boiling Point: 434.439 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1cc(cc2c1nc(nn2)N)Br
(2)InChI: InChI=1/C8H7BrN4/c1-4-2-5(9)3-6-7(4)11-8(10)13-12-6/h2-3H,1H3,(H2,10,11,13)
(3)InChIKey: RGCPQJWQLGCWGM-UHFFFAOYAH

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