Name: 5-BROMO-1H-BENZOTRIAZOLE
SKU: 32046-62-1

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Basic Information

Molecular Structure:
CAS No.:	32046-62-1
Name:	5-BROMO-1H-BENZOTRIAZOLE
Article Data:	16

Formula:	C₆H₄BrN₃
Molecular Weight:	198.022
Synonyms:	5-Bromobenzotriazole;5-Bromo-1H-benzotriazole;Benzotriazole, 5-bromo- (6CI,7CI);1H-Benzotriazole,5-bromo- (8CI,9CI);
Density:	1.894 g/cm³
Boiling Point:	340.2 °C at 760 mmHg
Flash Point:	159.5 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	41.57000
LogP:	1.72040

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Specification

The 1H-Benzotriazole,6-bromo-, with the CAS registry number 32046-62-1, has the systematic name of 5-bromo-2H-benzotriazole. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of this chemical is C₆H₄BrN₃.

The physical properties of 1H-Benzotriazole,6-bromo- are as following: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 23.42; (6)ACD/BCF (pH 7.4): 12.15; (7)ACD/KOC (pH 5.5): 331.55; (8)ACD/KOC (pH 7.4): 171.93; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.745; (14)Molar Refractivity: 42.4 cm³; (15)Molar Volume: 104.5 cm³; (16)Polarizability: 16.8×10^-24cm³; (17)Surface Tension: 76.9 dyne/cm; (18)Density: 1.894 g/cm³; (19)Flash Point: 159.5 °C; (20)Enthalpy of Vaporization: 58.37 kJ/mol; (21)Boiling Point: 340.2 °C at 760 mmHg; (22)Vapour Pressure: 8.76E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc2nnnc2c1
(2)InChI: InChI=1/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
(3)InChIKey: BQCIJWPKDPZNHD-UHFFFAOYAE