1H-1,2,4-Triazole,3-bromo-1-methyl- supplier

Name
3-bromo-1-methyl-1,2,4-triazole
EINECS
CAS No. 56616-91-2
Density 1.93g/cm³
Solubility
Melting Point
Formula C₃H₄BrN₃
Boiling Point 255.9 °C at 760 mmHg
Molecular Weight 161.989
Flash Point 108.5 °C
Transport Information
Appearance
Safety 26
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Bromo-1-methyl-1,2,4-triazole;
PSA 30.71000
LogP 0.57760

1H-1,2,4-Triazole,3-bromo-1-methyl- Specification

The 1H-1,2,4-Triazole,3-bromo-1-methyl-, with CAS registry number 56616-91-2, has the systematic name of 3-bromo-1-methyl-1H-1,2,4-triazole. Besides this, it is also called 3-Bromo-1-methyl-1,2,4-triazole. Its molecular weight is 161.988. And the chemical formula of this chemical is C₃H₄BrN₃.

Physical properties of 1H-1,2,4-Triazole,3-bromo-1-methyl-: (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)SMILES: Brc1ncn(n1)C
(2)InChI: InChI=1/C3H4BrN3/c1-7-2-5-3(4)6-7/h2H,1H3
(3)InChIKey: KWGLUDZPAMFWJZ-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C3H4BrN3/c1-7-2-5-3(4)6-7/h2H,1H3
(5)Std. InChIKey: KWGLUDZPAMFWJZ-UHFFFAOYSA-N

Product Name

3-bromo-1-methyl-1,2,4-triazole

1H-1,2,4-Triazole,3-bromo-1-methyl- Specification

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