CAS No.16681-72-4,5-bromo-1-methyl-1,2,4-triazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16681-72-4
Name:	5-bromo-1-methyl-1,2,4-triazole

Formula:	C₃H₄BrN₃
Molecular Weight:	161.99
Synonyms:	1-Methyl-5-bromo-1,2,4-triazole;5-Bromo-1-methyl-1,2,4-triazole;5-Bromo-1-methyl-1H-1,2,4-triazole;
Density:	1.93 g/cm³
Boiling Point:	255.9 °C at 760mmHg
Flash Point:	108.5 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	30.71000
LogP:	0.57760

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Specification

The 5-Bromo-1-methyl-1,2,4-triazole, with the CAS registry number 16681-72-4, is also known as 1-Methyl-5-bromo-1,2,4-triazole. This chemical's molecular formula is C₃H₄BrN₃ and molecular weight is 161.99. What's more, its systematic name is 5-bromo-1-methyl-1,2,4-triazole.

Physical properties of 5-Bromo-1-methyl-1,2,4-triazole are: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.56; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1.58; (6)ACD/BCF (pH 7.4): 1.58; (7)ACD/KOC (pH 5.5): 48.22; (8)ACD/KOC (pH 7.4): 48.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 31.25 cm³; (15)Molar Volume: 83.7 cm³; (16)Polarizability: 12.38×10^-24cm³; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.93 g/cm³; (19)Flash Point: 108.5 °C; (20)Enthalpy of Vaporization: 49.33 kJ/mol; (21)Boiling Point: 255.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0159 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C(=NC=N1)Br
(2)InChI: InChI=1S/C3H4BrN3/c1-7-3(4)5-2-6-7/h2H,1H3
(3)InChIKey: ZYLIOXAULQKGII-UHFFFAOYSA-N