-
Name
1,2,3-Benzothiadiazole
- EINECS 205-989-4
- CAS No. 273-77-8
- Article Data27
- CAS DataBase
- Density 1.368g/cm3
- Solubility
- Melting Point 295 °C (decomp)
- Formula C6H4N2S
- Boiling Point 220.5 °C at 760 mmHg
- Molecular Weight 136.177
- Flash Point 90.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,2,3-BENZOTHIADIAZOLE;AKOS 90367;BENZO[1,2,3]THIADIAZOLE
- PSA 54.02000
- LogP 1.69130
1,2,3-Benzothiadiazole Specification
The 1,2,3-Benzothiadiazole, with CAS registry number 273-77-8, has the systematic name of 1,2,3-benzothiadiazole. Besides this, it is also called benzothiadiazole. Its molecular weight is 136.17116. And the chemical formula of this chemical is C6H4N2S. What's more, its EINECS is 205-989-4.
Physical properties of 1,2,3-Benzothiadiazole: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.93; (6)ACD/BCF (pH 7.4): 25.93; (7)ACD/KOC (pH 5.5): 357.79; (8)ACD/KOC (pH 7.4): 357.79; (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: 1.705; (14)Molar Refractivity: 38.66 cm3; (15)Molar Volume: 99.4 cm3; (16)Polarizability: 15.32×10-24cm3; (17)Surface Tension: 65 dyne/cm; (18)Density: 1.368 g/cm3; (19)Flash Point: 90.8 °C; (20)Enthalpy of Vaporization: 43.83 kJ/mol; (21)Boiling Point: 220.5 °C at 760 mmHg; (22)Vapour Pressure: 0.167 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-amino-benzenethiol. This reaction will need reagents mineral acid, concentrated sodium nitrite solution. The reaction temperature is 5 ℃.
You can still convert the following datas into molecular structure:
(1)SMILES: n1nsc2ccccc12
(2)InChI: InChI=1/C6H4N2S/c1-2-4-6-5(3-1)7-8-9-6/h1-4H
(3)InChIKey: FNQJDLTXOVEEFB-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-8-9-6/h1-4H
(5)Std. InChIKey: FNQJDLTXOVEEFB-UHFFFAOYSA-N
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