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CAS No.: | 13351-73-0 |
---|---|
Name: | 1-Methylbenzotriazole |
Article Data: | 55 |
Molecular Structure: | |
Formula: | C7H7N3 |
Molecular Weight: | 133.153 |
Synonyms: | 1-Methyl-1,2,3-benzotriazole;1-Methyl-1H-benzotriazole;1-Methylbenzotriazole;NSC 11743; |
EINECS: | 249-596-6 |
Density: | 1.24 g/cm3 |
Melting Point: | 64-65°C |
Boiling Point: | 270.5 °C at 760 mmHg |
Flash Point: | 117.4 °C |
Safety: | 22-24/25 |
PSA: | 30.71000 |
LogP: | 0.96830 |
1,2,3-Benzotriazole
N,N-dimethyl-formamide dimethyl acetal
1-methyl-1H-benzo[d][1,2,3]triazole
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 90℃; for 4h; | 87.8% |
methyl magnesium iodide
1-(chloromethyl)-1H-benzotriazole
A
1-methyl-1H-benzo[d][1,2,3]triazole
B
1-ethylbenzotriazole
Conditions | Yield |
---|---|
In diethyl ether for 1h; Ambient temperature; | A 83% B 11% |
1,2,3-Benzotriazole
1-methyl-1H-benzo[d][1,2,3]triazole
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0 - 5℃; for 1h; Alkylation; | 80% |
Conditions | Yield |
---|---|
With sodium hydroxide In water; acetonitrile for 48h; | 73% |
With potassium tert-butylate; 18-crown-6 ether In diethyl ether for 1h; Ambient temperature; | 70% |
Stage #1: 1,2,3-Benzotriazole With sodium hydride In tetrahydrofuran; mineral oil for 0.0833333h; Stage #2: With carbon disulfide In tetrahydrofuran; mineral oil at 0 - 5℃; Stage #3: methyl iodide In tetrahydrofuran; mineral oil at 0 - 5℃; for 0.2h; | 67% |
With sodium hydroxide In water; acetonitrile at 20℃; for 48h; | 55% |
1H-benzotriazole-1-carboxylic acid methyl ester
A
2-methylbenzotriazole
B
1-methyl-1H-benzo[d][1,2,3]triazole
Conditions | Yield |
---|---|
at 120℃; Title compound not separated from byproducts; | A 29% B 71% |
at 160℃; | |
at 160℃; | |
at 120℃; Mechanism; other alkoxycarbonylbenzotriazoles; | A 29 % Spectr. B 71 % Spectr. |
1-benzyl-3-methylbenzotriazolium iodide
A
1-methyl-1H-benzo[d][1,2,3]triazole
B
(E)-1,2-diphenyl-ethene
Conditions | Yield |
---|---|
With sodium hydride In dimethyl sulfoxide at 20℃; stereoselective reaction; | A n/a B 68% |
N-chlorobenzotriazole
A
1,2,3-Benzotriazole
B
1-methyl-1H-benzo[d][1,2,3]triazole
C
1-iodobenzotriazole
Conditions | Yield |
---|---|
With methyl iodide In dichloromethane at 42℃; for 1h; | A 10% B 6% C 65% D 19% |
With methyl iodide In dichloromethane at 42℃; for 3h; | A 18% B 11% C 41% D 30% |
Conditions | Yield |
---|---|
With sodium hydroxide at 20℃; for 2.5h; | 65% |
With sodium hydroxide In water at 20 - 80℃; for 0.75h; |
N-(benzotriazol-1-ylmethyl)-N-methylpyrrolidinium iodide
benzylmagnesium chloride
A
1-methyl-1H-benzo[d][1,2,3]triazole
B
1-phenethyl-1H-benzo[d][1,2,3]triazole
Conditions | Yield |
---|---|
In tetrahydrofuran; diethyl ether at 45℃; for 3h; | A n/a B 64% |
N-methyl-1,2-phenylenediamine
1-methyl-1H-benzo[d][1,2,3]triazole
Conditions | Yield |
---|---|
With tert.-butylhydroperoxide; nitromethane; caesium carbonate; acetic acid; potassium iodide In water at 120℃; for 12h; Schlenk technique; Inert atmosphere; chemoselective reaction; | 62% |
With hydrogenchloride Diazotization.und Verkochen das entstandende Diazoniumsalz; |
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The 1H-Benzotriazole,1-methyl-, with CAS registry number 13351-73-0, has the systematic name of 1-methyl-1H-benzotriazole. Besides this, it is also called 1-Methylbenzotriazole. And the chemical formula of this chemical is C7H7N3. What's more, its EINECS is 236-401-4. When use it, do not breathe dust and avoid contact with skin and eyes.
Physical properties of 1H-Benzotriazole,1-methyl-: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 3.74; (6)ACD/BCF (pH 7.4): 3.74; (7)ACD/KOC (pH 5.5): 89.52; (8)ACD/KOC (pH 7.4): 89.53; (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: 1.658; (14)Molar Refractivity: 39.58 cm3; (15)Molar Volume: 107.3 cm3; (16)Polarizability: 15.69×10-24cm3; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 117.4 °C; (20)Enthalpy of Vaporization: 48.82 kJ/mol; (21)Boiling Point: 270.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0113 mmHg at 25°C.
Preparation: this chemical can be prepared by 1H-benzotriazole and iodomethane. This reaction will need reagent sodium hydroxide and solvents acetonitrile, H2O. The reaction time is 2 day(s). The yield is about 73%.
You can still convert the following datas into molecular structure:
(1)SMILES: n1nn(c2ccccc12)C
(2)InChI: InChI=1/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
(3)InChIKey: HXQHRUJXQJEGER-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
(5)Std. InChIKey: HXQHRUJXQJEGER-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 375mg/kg (375mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952. |