-
Name
4,7-DIBROMO-2,1,3-BENZOTHIADIAZOLE
- EINECS 629-084-2
- CAS No. 15155-41-6
- Article Data135
- CAS DataBase
- Density 2.229 g/cm3
- Solubility
- Melting Point 186-190 °C
- Formula C6H2Br2N2S
- Boiling Point 326.6 °C at 760 mmHg
- Molecular Weight 293.969
- Flash Point 151.3 °C
- Transport Information UN 2811 6.1/PG 3
- Appearance pale yellow powder
- Safety 36/37
- Risk Codes 22
-
Molecular Structure
-
Hazard Symbols
Xi; 
Xn
- Synonyms 4,7-Dibromo-1,2,3-benzothiadiazole;4,7-Dibromobenzo[1,2,5]thiadiazole;4,7-Dibromobenzo[c][1,2,5]thiadiazole;4,7-Dibromobenzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,1,3-benzothiadiazole, 4,7-dibromo-;
- PSA 54.02000
- LogP 3.21630
4,7-Dibromo-2,1,3-benzothiadiazole Specification
The 2,1,3-Benzothiadiazole,4,7-dibromo-, with the CAS registry number 15155-41-6, has the systematic name of 4,7-dibromo-2,1,3-benzothiadiazole. And the molecular formula of this chemical is C6H2Br2N2S. It is harmful if swallowed, and belongs to the following product categries: Medical Intermediates; Synthetic Intermediates Building Blocks; Thiadiazoles Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Organic Electronics and Photonics; Synthetic Tools and Reagents; Thiadiazoles.
The physical properties of 2,1,3-Benzothiadiazole,4,7-dibromo- are as following: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 294.15; (6)ACD/BCF (pH 7.4): 294.15; (7)ACD/KOC (pH 5.5): 2035.22; (8)ACD/KOC (pH 7.4): 2035.22; (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: 1.756; (14)Molar Refractivity: 54.04 cm3; (15)Molar Volume: 131.8 cm3; (16)Polarizability: 21.42×10-24cm3; (17)Surface Tension: 71.6 dyne/cm; (18)Density: 2.229 g/cm3; (19)Flash Point: 151.3 °C; (20)Enthalpy of Vaporization: 54.63 kJ/mol; (21)Boiling Point: 326.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000405 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(Br)c2nsnc12
(2)InChI: InChI=1/C6H2Br2N2S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H
(3)InChIKey: FEOWHLLJXAECMU-UHFFFAOYAF
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