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| CAS No.: | 1457-92-7 |
|---|---|
| Name: | 4-METHYL-2,1,3-BENZOTHIADIAZOLE |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C7H6N2S |
| Molecular Weight: | 150.204 |
| Synonyms: | 4-Methyl-2,1,3-benzothiadiazole;4-Methyl-benzo[1,2,5]thiadiazole; |
| Density: | 1.297 g/cm3 |
| Melting Point: | 157.5-158.8℃ |
| Boiling Point: | 228.5 °C at 760 mmHg |
| Flash Point: | 92.6 °C |
| PSA: | 54.02000 |
| LogP: | 1.99970 |
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Specification
The 2,1,3-Benzothiadiazole,4-methyl-, with the CAS registry number 1457-92-7, is also known as 4-Methyl-benzo[1,2,5]thiadiazole. It belongs to the product category of Heterocycles series. This chemical's molecular formula is C7H6N2S and molecular weight is 150.2. What's more, its systematic name is 4-methyl-2,1,3-benzothiadiazole.
Physical properties of 2,1,3-Benzothiadiazole,4-methyl- are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.12; (6)ACD/BCF (pH 7.4): 42.12; (7)ACD/KOC (pH 5.5): 506.29; (8)ACD/KOC (pH 7.4): 506.29; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 43.48 cm3; (15)Molar Volume: 115.7 cm3; (16)Polarizability: 17.23×10-24cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 92.6 °C; (20)Enthalpy of Vaporization: 44.62 kJ/mol; (21)Boiling Point: 228.5 °C at 760 mmHg; (22)Vapour Pressure: 0.111 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n1snc2c(cccc12)C
(2)InChI: InChI=1S/C7H6N2S/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3
(3)InChIKey: IYZKISWGGPKREZ-UHFFFAOYSA-N