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1-Methylbenzotriazole
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Name

1-Methylbenzotriazole

 EINECS 249-596-6
CAS No. 13351-73-0 Density 1.24 g/cm3
PSA 30.71000 LogP 0.96830
Solubility N/A Melting Point 64-65°C
Formula C7H7N3 Boiling Point 270.5 °C at 760 mmHg
Molecular Weight 133.153 Flash Point 117.4 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 13351-73-0 (1-Methylbenzotriazole) Hazard Symbols N/A
Synonyms

1-Methyl-1,2,3-benzotriazole;1-Methyl-1H-benzotriazole;1-Methylbenzotriazole;NSC 11743;

Article Data 55

1-Methylbenzotriazole Synthetic route

95-14-7

1,2,3-Benzotriazole

4637-24-5

N,N-dimethyl-formamide dimethyl acetal

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 90℃; for 4h;87.8%
917-64-6

methyl magnesium iodide

54187-96-1

1-(chloromethyl)-1H-benzotriazole

A

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

B

16584-05-7

1-ethylbenzotriazole

Conditions
ConditionsYield
In diethyl ether for 1h; Ambient temperature;A 83%
B 11%
95-14-7

1,2,3-Benzotriazole

P-(dichloromethyl) O-methyl chlorophosphonate

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 5℃; for 1h; Alkylation;80%
95-14-7

1,2,3-Benzotriazole

74-88-4

methyl iodide

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

Conditions
ConditionsYield
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%
86298-22-8

1H-benzotriazole-1-carboxylic acid methyl ester

A

16584-00-2

2-methylbenzotriazole

B

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

Conditions
ConditionsYield
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.
1334478-48-6

1-benzyl-3-methylbenzotriazolium iodide

A

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

B

103-30-0

(E)-1,2-diphenyl-ethene

Conditions
ConditionsYield
With sodium hydride In dimethyl sulfoxide at 20℃; stereoselective reaction;A n/a
B 68%
21050-95-3

N-chlorobenzotriazole

A

95-14-7

1,2,3-Benzotriazole

B

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

C

68407-95-4

1-iodobenzotriazole

D

1,3-dimethylbenzotriazolium triiodide

Conditions
ConditionsYield
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%
95-14-7

1,2,3-Benzotriazole

77-78-1

dimethyl sulfate

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

Conditions
ConditionsYield
With sodium hydroxide at 20℃; for 2.5h;65%
With sodium hydroxide In water at 20 - 80℃; for 0.75h;
127236-78-6

N-(benzotriazol-1-ylmethyl)-N-methylpyrrolidinium iodide

6921-34-2

benzylmagnesium chloride

A

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

B

63777-68-4

1-phenethyl-1H-benzo[d][1,2,3]triazole

Conditions
ConditionsYield
In tetrahydrofuran; diethyl ether at 45℃; for 3h;A n/a
B 64%
4760-34-3

N-methyl-1,2-phenylenediamine

13351-73-0

1-methyl-1H-benzo[d][1,2,3]triazole

Conditions
ConditionsYield
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;

1-Methylbenzotriazole Specification

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.

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