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| CAS No.: | 7724-12-1 |
|---|---|
| Name: | 6-Amino-2-benzothiazolecarbonitrile |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C8H5N3S |
| Molecular Weight: | 175.214 |
| Synonyms: | 2-Cyano-6-aminobenzothiazole;6-Amino-2-benzothiazolecarbonitrile; |
| Density: | 1.452 g/cm3 |
| Boiling Point: | 384.914 °C at 760 mmHg |
| Flash Point: | 186.59 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 90.94000 |
| LogP: | 2.33138 |
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- Total:29 Page 1 of 1 1
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Specification
The IUPAC name of 6-Amino-2-benzothiazolecarbonitrile is 6-amino-1,3-benzothiazole-2-carbonitrile. With the CAS registry number 7724-12-1, it is also named as 2-Cyano-6-aminobenzothiazole. The product's category is Benzothiazole. In addition, its molecular formula is C8H5N3S and its molecular weight is 175.21.
The other characteristics of 6-Amino-2-benzothiazolecarbonitrile can be summarized as: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.373; (4)ACD/LogD (pH 7.4): 1.373; (5)ACD/BCF (pH 5.5): 6.505; (6)ACD/BCF (pH 7.4): 6.506; (7)ACD/KOC (pH 5.5): 132.967; (8)ACD/KOC (pH 7.4): 132.979; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 90.94 Å2; (13)Index of Refraction: 1.736; (14)Molar Refractivity: 48.435 cm3; (15)Molar Volume: 120.64 cm3; (16)Polarizability: 19.201×10-24cm3; (17)Surface Tension: 84.985 dyne/cm; (18)Density: 1.452 g/cm3; (19)Flash Point: 186.59 °C; (20)Enthalpy of Vaporization: 63.365 kJ/mol; (21)Boiling Point: 384.914 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:c1cc2c(cc1N)sc(n2)C#N
(2)InChI:InChI=1/C8H5N3S/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,10H2
(3)InChIKey:ZOHSEULTWOYIMS-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C8H5N3S/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,10H2
(5)Std. InChIKey:ZOHSEULTWOYIMS-UHFFFAOYSA-N