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CAS No.: | 40753-13-7 |
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Name: | 4-(4-BROMOPHENYL)-1,2,3-THIADIAZOLE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C8H5BrN2S |
Molecular Weight: | 241.111 |
Synonyms: | 4-(4-Bromophenyl)-1,2,3-thiadiazole;4-(p-Bromophenyl)-1,2,3-thiadiazole; |
Density: | 1.642 g/cm3 |
Melting Point: | 154 °C |
Boiling Point: | 341.5 °C at 760 mmHg |
Flash Point: | 160.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 54.02000 |
LogP: | 2.96760 |
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The CAS register number of 1,2,3-Thiadiazole,4-(4-bromophenyl)- is 40753-13-7. The systematic name about this chemical is 4-(4-bromophenyl)-1,2,3-thiadiazole. The molecular formula about this chemical is C8H5BrN2S and the molecular weight is 241.11. Classification code about this chemical is Drug / Therapeutic Agent.
Physical properties about 1,2,3-Thiadiazole,4-(4-bromophenyl)- are: (1)ACD/LogP: 3.45; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 54.02Å2; (5)Index of Refraction: 1.643; (6)Molar Refractivity: 53.1 cm3; (7)Molar Volume: 146.8 cm3; (8)Polarizability: 21.05x10-24cm3; (9)Surface Tension: 56.5 dyne/cm; (10)Flash Point: 160.3 °C; (11)Enthalpy of Vaporization: 56.2 kJ/mol; (12)Boiling Point: 341.5 °C at 760 mmHg; (13)Vapour Pressure: 0.000158 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc(c1nnsc1)cc2
(2)InChI: InChI=1/C8H5BrN2S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H
(3)InChIKey: HGWOTVRPRHVJQK-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H5BrN2S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H
(5)Std. InChIKey: HGWOTVRPRHVJQK-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD | intraperitoneal | > 1gm/kg (1000mg/kg) | Pharmaceutical Chemistry Journal Vol. 28, Pg. 99, 1994. |