2,1,3-Benzothiadiazol-4-yl isocyanate supplier

Name
2,1,3-BENZOTHIADIAZOL-4-YL ISOCYANATE
EINECS 604-604-1
CAS No. 342411-14-7
Density 1.55 g/cm³
Solubility
Melting Point 81 °C
Formula C₇H₃N₃OS
Boiling Point 268.1 °C at 760 mmHg
Molecular Weight 177.186
Flash Point 115.9 °C
Transport Information
Appearance
Safety 26-36/37/39-39
Risk Codes Xn:Harmful;
Molecular Structure
Hazard Symbols T
Synonyms 4-Isocyanato-2,1,3-benzothiadiazole;4-Isocyanatobenzo[c][1,2,5]thiadiazole;
PSA 83.45000
LogP 1.65860

2,1,3-Benzothiadiazol-4-yl isocyanate Specification

The 2,1,3-Benzothiadiazole,4-isocyanato-, with the CAS registry number 342411-14-7, is also known as 4-Isocyanatobenzo[c][1,2,5]thiadiazole. It belongs to the product category of Isocyanate. This chemical's molecular formula is C₇H₃N₃OS and molecular weight is 177.18. What's more, its systematic name is 4-isocyanato-2,1,3-benzothiadiazole.

Physical properties of 2,1,3-Benzothiadiazole,4-isocyanato- are: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/BCF (pH 5.5): 35.59; (5)ACD/KOC (pH 5.5): 448.82; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 83.45 Å²; (10)Index of Refraction: 1.772; (11)Molar Refractivity: 47.52 cm³; (12)Molar Volume: 114 cm³; (13)Polarizability: 18.84×10^-24cm³; (14)Surface Tension: 69.5 dyne/cm; (15)Density: 1.55 g/cm³; (16)Flash Point: 115.9 °C; (17)Enthalpy of Vaporization: 50.61 kJ/mol; (18)Boiling Point: 268.1 °C at 760 mmHg; (19)Vapour Pressure: 0.00786 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N\c1cccc2nsnc12
(2)InChI: InChI=1S/C7H3N3OS/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H
(3)InChIKey: HPZZFYLZFYDNMA-UHFFFAOYSA-N

Product Name

2,1,3-BENZOTHIADIAZOL-4-YL ISOCYANATE

2,1,3-Benzothiadiazol-4-yl isocyanate Specification

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