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| CAS No.: | 850375-03-0 |
|---|---|
| Name: | 5-(BROMOMETHYL)-1,2,3-BENZOTHIADIAZOLE |
| Molecular Structure: | |
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| Formula: | C7H5BrN2S |
| Molecular Weight: | 229.1 |
| Synonyms: | 5-(Bromomethyl)-1,2,3-benzothiadiazole; |
| Density: | 1.776 g/cm3 |
| Melting Point: | 101-102.5 °C |
| Boiling Point: | 312.234 °C at 760 mmHg |
| Flash Point: | 142.634 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 34 |
| Safety: | 22-26-36/37/39 |
| PSA: | 54.02000 |
| LogP: | 2.58620 |
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- Total:10 Page 1 of 1 1
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Specification
The CAS registry number of 1,2,3-Benzothiadiazole,5-(bromomethyl)- is 850375-03-0. This chemical's molecular formula is C7H5BrN2S and molecular weight is 229.1. What's more, both its IUPAC name and systematic name are the same which is called 5-(Bromomethyl)-1,2,3-benzothiadiazole.
Physical properties about 1,2,3-Benzothiadiazole,5-(bromomethyl)- are: (1) ACD/LogP: 2.28; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.28; (4) ACD/LogD (pH 7.4): 2.28; (5) ACD/BCF (pH 5.5): 31.813; (6) ACD/BCF (pH 7.4): 31.813; (7) ACD/KOC (pH 5.5): 414.172; (8) ACD/KOC (pH 7.4): 414.173; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 54.02 Å2; (13) Index of Refraction: 1.727; (14) Molar Refractivity: 51.31 cm3; (15) Molar Volume: 128.968 cm3; (16) Surface Tension: 68.858 dyne/cm; (17) Density: 1.776 g/cm3; (18) Flash Point: 142.634 °C; (19) Enthalpy of Vaporization: 53.116 kJ/mol; (20) Boiling Point: 312.234 °C at 760 mmHg; (21) Vapour Pressure: 0.001 mmHg at 25 °C; (22) Melting Point: 101-102.5 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes and may cause burns. The gas of this chemical can not be breathed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: c1cc2c(cc1CBr)nns2
(2) InChI: InChI=1/C7H5BrN2S/c8-4-5-1-2-7-6(3-5)9-10-11-7/h1-3H,4H2
(3) InChIKey: NFVHCHHMBKMINT-UHFFFAOYAY