1H-Benzotriazole,7-methyl- supplier

Name
4-methyl-1H-benzotriazole
EINECS 249-921-1
CAS No. 29878-31-7
Article Data8
CAS DataBase
Density 1.273 g/cm³
Solubility
Melting Point 139-143°C
Formula C₇H₇N₃
Boiling Point 289.3 °C at 760 mmHg
Molecular Weight 133.153
Flash Point 137.4 °C
Transport Information
Appearance
Safety 26-61
Risk Codes 20/22-36-52/53
Molecular Structure
Hazard Symbols Xn
Synonyms 1H-Benzotriazole,4-methyl- (8CI,9CI);Benzotriazole, 4-methyl- (6CI);4-Methyl-1,2,3-benzotriazole;4-Methyl-1H-benzo[d][1,2,3]triazole;4-Methyl-1H-benzotriazole;4-Methylbenzotriazole;
PSA 41.57000
LogP 1.26630

1H-Benzotriazole,7-methyl- Specification

The 1H-Benzotriazole,7-methyl-, with the CAS registry number 29878-31-7, is also known as Tolytriazole. Its EINECS number is 249-921-1. This chemical's molecular formula is C₇H₇N₃ and molecular weight is 133.15. What's more, its IUPAC name is 4-Methyl-2H-benzotriazole.

Physical properties of 1H-Benzotriazole,7-methyl- are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.73; (6)ACD/BCF (pH 7.4): 9.34; (7)ACD/KOC (pH 5.5): 177.33; (8)ACD/KOC (pH 7.4): 170.29; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.68; (14)Molar Refractivity: 39.53 cm³; (15)Molar Volume: 104.5 cm³; (16)Polarizability: 15.67×10^-24 cm³; (17)Surface Tension: 64.7 dyne/cm; (18)Density: 1.273 g/cm³; (19)Flash Point: 137.4 °C; (20)Enthalpy of Vaporization: 52.86 kJ/mol; (21)Boiling Point: 289.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00222 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC2=NNN=C12
(2)InChI: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
(3)InChIKey: CMGDVUCDZOBDNL-UHFFFAOYSA-N

Product Name

4-methyl-1H-benzotriazole

1H-Benzotriazole,7-methyl- Specification

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