Basic information
- CAS
101495-43-6- Standard SMILES
Brc1nsc(-c2ccccc2)n1- InChIKey
XFBJWQGWDVKNTQ-UHFFFAOYSA-N- Molecular formula
- C8H5BrN2S
- Average molar mass
- 241.11 g/mol
- Monoisotopic mass
- 239.93568
Names & identifiers
- Preferred name
- 3-Bromo-5-phenyl-1,2,4-thiadiazole
- IUPAC
- 3-bromo-5-phenyl-1,2,4-thiadiazole
- English name
- 3-broMo-5-phenyl-1,2,4-thiadiazole
- Molecular formula
- C8H5BrN2S
- Molecular weight
- 241.11
Names & synonyms
3-Bromo-5-phenyl-1,2,4-thiadiazole101495-43-6RefChem:498985971-968-8SCHEMBL1521961SCHEMBL1521963SCHEMBL2874057SCHEMBL17336643DB-204442EN300-172772AE-484/328780451,2,4-Thiadiazole, 3-bromo-5-phenyl-
Database identifiers
- CAS
101495-43-6- PubChem CID
- 71307752
- EC Number
- 971-968-8
- Nikkaji
- J2.815.664B
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Melting point
- 64 · 64-66.6 °C
- Boiling point
- 345.9 · 345.9±25.0 °C(Predicted)
- Density
- 1.642 · 1.642±0.06 g/cm3(Predicted)
- pka
- -4.46 · -4.46±0.30(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers4 total
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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