CAS No.805315-83-7,5-BROMO-4-METHYL-1H-1,2,3-TRIAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	805315-83-7
Name:	5-BROMO-4-METHYL-1H-1,2,3-TRIAZOLE

Formula:	C₃H₄BrN₃
Molecular Weight:	161.99
Synonyms:	1H-1,2,3-Triazole, 4-bromo-5-methyl- (9CI);
Density:	1.869 g/cm³
Boiling Point:	280.93 °C at 760 mmHg
Flash Point:	123.703 °C
PSA:	41.57000
LogP:	0.87560

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Specification

The 1H-1,2,3-Triazole, 5-bromo-4-methyl-, with the CAS registry number 805315-83-7, is also known as 5-Bromo-4-methyl-1H-1,2,3-triazole. This chemical's molecular formula is C₃H₄BrN₃ and molecular weight is 161.99. What's more, its systematic name is called 4-Bromo-5-methyl-1H-1,2,3-triazole.

Physical properties about 1H-1,2,3-Triazole, 5-bromo-4-methyl- are: (1)ACD/LogP: 1.861; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 15.12; (6)ACD/BCF (pH 7.4): 7.96; (7)ACD/KOC (pH 5.5): 242.36; (8)ACD/KOC (pH 7.4): 127.65; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.57 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 29.384 cm³; (15)Molar Volume: 86.663 cm³; (16)Polarizability: 11.649×10^-24cm³; (17)Surface Tension: 62.134 dyne/cm; (18) Density: 1.869 g/cm³; (19)Flash Point: 123.703 °C; (20)Enthalpy of Vaporization: 49.882 kJ/mol; (21)Boiling Point: 280.93 °C at 760 mmHg; (22)Vapour Pressure: 0.0060 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1c([nH]nn1)Br
(2) InChI: InChI=1S/C3H4BrN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7)
(3) InChIKey: DYZZACNOVJTLJW-UHFFFAOYSA-N