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CAS No.: | 13273-53-5 |
---|---|
Name: | 1H-1,2,3-TRIAZOLE, 4-BROMO-1-METHYL- |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C3H4BrN3 |
Molecular Weight: | 161.989 |
Synonyms: | 1H-1,2,3-TRIAZOLE, 4-BROMO-1-METHYL-;4-BROMO-1-METHYL-1H-1,2,3-TRIAZOLE;4-BroMo-1-Methyl-1,2,3-triazole;4-broMo-1-Methyl-1H-1,2,3-triazo;4-BroMo-1-Methyl-1H-1,2,3-triazole, 97%+ |
Density: | 1.934 g/cm3 |
Melting Point: | 98.5-99 °C |
Boiling Point: | 227.32 °C at 760 mmHg |
Flash Point: | 91.28 °C |
PSA: | 30.71000 |
LogP: | 0.57760 |
1-methyl-4,5-dibromo-1H-1,2,3-triazole
4-bromo-1-methyl-1H-1,2,3-triazole
Conditions | Yield |
---|---|
With isopropylmagnesium chloride In tetrahydrofuran at -10℃; Temperature; Reagent/catalyst; Solvent; | 90% |
diazomethane
diethyl ether
bromocyane
A
4-bromo-1-methyl-1H-1,2,3-triazole
B
4-bromo-2-methyl-2H-1,2,3-triazole
C
5-bromo-1-methyl-1H-1,2,3-triazole
D
cyanomethyl bromide
1-methyl-1,2,3-triazole
4-bromo-1-methyl-1H-1,2,3-triazole
Conditions | Yield |
---|---|
With tetrachloromethane; bromine | |
With sodium hypobromide; acetic acid |
4-bromo-1-methyl-1H-1,2,3-triazole
Conditions | Yield |
---|---|
With water; hydrogen bromide; copper |
Conditions | Yield |
---|---|
With diethyl ether |
4-bromo-1-methyl-1H-1,2,3-triazole
Conditions | Yield |
---|---|
With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In ethanol; toluene at 80℃; for 18h; Inert atmosphere; | 97% |
4-bromo-1-methyl-1H-1,2,3-triazole
2-isopropenyl-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane
Conditions | Yield |
---|---|
Stage #1: 4-bromo-1-methyl-1H-1,2,3-triazole; 2-isopropenyl-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane for 0.0833333h; Suzuki Coupling; Stage #2: With water; sodium carbonate In 1,4-dioxane at 85℃; for 14h; | 94% |
4-bromo-1-methyl-1H-1,2,3-triazole
Conditions | Yield |
---|---|
With potassium phosphate; methanesulfonic acid(2-dicyclohexylphosphino-2′,4′,6′-triisopropyl-1,1′-biphenyl)[2-(2′-amino-1,1′-biphenyl)]palladium(II) In 1,4-dioxane; water at 80℃; for 2h; Inert atmosphere; | 77% |
4-bromo-1-methyl-1H-1,2,3-triazole
Conditions | Yield |
---|---|
With (2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1 ‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate; caesium carbonate In 1,4-dioxane; water at 135℃; for 1h; Suzuki Coupling; Inert atmosphere; Sealed tube; Microwave irradiation; | 74% |
4-bromo-1-methyl-1H-1,2,3-triazole
4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)aniline
Conditions | Yield |
---|---|
With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In 1,4-dioxane; water at 90℃; for 32h; Inert atmosphere; | 73% |
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The 1H-1,2,3-Triazole,4-bromo-1-methyl-, with CAS registry number 13273-53-5, has the systematic name of 4-bromo-1-methyl-1H-1,2,3-triazole. Its molecular weight is 161.988. And the chemical formula of this chemical is C3H4BrN3.
Physical properties of 1H-1,2,3-Triazole,4-bromo-1-methyl-: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39; (8)ACD/KOC (pH 7.4): 39; (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: 31.252 cm3; (15)Molar Volume: 83.74 cm3; (16)Polarizability: 12.389×10-24cm3; (17)Surface Tension: 52.161 dyne/cm; (18)Density: 1.934 g/cm3; (19)Flash Point: 91.28 °C; (20)Enthalpy of Vaporization: 46.388 kJ/mol; (21)Boiling Point: 227.32 °C at 760 mmHg; (22)Vapour Pressure: 0.078 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cn1cc(Br)nn1
(2)InChI: InChI=1/C3H4BrN3/c1-7-2-3(4)5-6-7/h2H,1H3
(3)InChIKey: RQZZFHDFPSNDKV-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C3H4BrN3/c1-7-2-3(4)5-6-7/h2H,1H3
(5)Std. InChIKey: RQZZFHDFPSNDKV-UHFFFAOYSA-N