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4184-79-6

Basic Information
CAS No.: 4184-79-6
Name: 5,6-DIMETHYL-1,2,3-BENZOTRIAZOLE HYDRATE
Article Data: 15
Molecular Structure:
Molecular Structure of 4184-79-6 (5,6-DIMETHYL-1,2,3-BENZOTRIAZOLE HYDRATE)
Formula: C8H9N3
Molecular Weight: 147.18
Synonyms: Benzotriazole,5,6-dimethyl- (6CI,7CI);5,6-Dimethyl-1,2,3-benzotriazole;5,6-Dimethyl-1H-benzotriazole;5,6-Dimethylbenzotriazole;NSC 62005;
EINECS: 224-058-3
Density: 1.217 g/cm3
Melting Point: 152-156 °C (lit.)
Boiling Point: 309.7 °C at 760 mmHg
Flash Point: 145.6 °C
Appearance: yellow to brown crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 50.80000
LogP: 1.51040
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Specification

The 1H-Benzotriazole, 5, 6-dimethyl-, with the CAS registry number of 4184-79-6, is also known as 5, 6-Dimethyl-1H-1, 2, 3-benzotriazole. It belongs to the product categories of Benzotriazoles; Building Blocks; Heterocyclic Building Blocks. Its EINECS registry number is 224-058-3. This chemical's molecular formula is C8H9N3 and molecular weight is 147.18. What's more, its IUPAC name is 5, 6-Dimethyl-2H-benzotriazole. In addition, it must be stored in airtight containers and placed in a dry, ventilated place. Meanwhile, it should be avoided contact with light.

Physical properties about 1H-Benzotriazole, 5, 6-dimethyl- are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.76; (6)ACD/BCF (pH 7.4): 21.07; (7)ACD/KOC (pH 5.5): 315.51; (8)ACD/KOC (pH 7.4): 305.51; (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: 1.655; (14)Molar Refractivity: 44.36 cm3; (15)Molar Volume: 120.8 cm3; (16)Surface Tension: 58.5 dyne/cm; (17)Density: 1.217 g/cm3; (18)Flash Point: 145.6 °C; (19)Enthalpy of Vaporization: 55.05 kJ/mol; (20)Boiling Point: 309.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000628 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: n1c2cc(c(cc2nn1)C)C
(2) InChI: InChI=1/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
(3) InChIKey: MVPKIPGHRNIOPT-UHFFFAOYAL