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| CAS No.: | 175136-68-2 |
|---|---|
| Name: | 5-CYANO-4-METHYL-1,2,3-THIADIAZOLE |
| Molecular Structure: | |
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| Formula: | C4H3N3S |
| Molecular Weight: | 125.15 |
| Synonyms: | 5-CYANO-4-METHYL-1,2,3-THIADIAZOLE;BUTTPARK 36\06-01;1,2,3-Thiadiazole-5-carbonitrile,4-methyl-(9CI);5-Cyano-4-methyl-1,2,3-thiadiazole ,97% |
| Density: | 1.36 g/cm3 |
| Boiling Point: | 248.5 °Cat760mmHg |
| Flash Point: | 104.1 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 77.81000 |
| LogP: | 0.71818 |
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Specification
This chemical is called 1,2,3-Thiadiazole-5-carbonitrile,4-methyl-, and its systematic name is 4-methyl-1,2,3-thiadiazole-5-carbonitrile. With the molecular formula of C4H3N3S, its molecular weight is 125.15. The CAS registry number of this chemical is 175136-68-2. Additionally, its product category is Nitrile.
Other characteristics of the 1,2,3-Thiadiazole-5-carbonitrile,4-methyl- can be summarised as followings: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.96; (6)ACD/BCF (pH 7.4): 1.96; (7)ACD/KOC (pH 5.5): 56.27; (8)ACD/KOC (pH 7.4): 56.27; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 77.81 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 29.68 cm3; (15)Molar Volume: 91.6 cm3; (16)Polarizability: 11.76×10-24cm3; (17)Surface Tension: 72.1 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 104.1 °C; (20)Enthalpy of Vaporization: 48.57 kJ/mol; (21)Boiling Point: 248.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0241 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1snnc1C
2.InChI: InChI=1/C4H3N3S/c1-3-4(2-5)8-7-6-3/h1H3
3.InChIKey: SSRVAYBDOKEBHG-UHFFFAOYAT