Basic information
- CAS
170230-86-1- Standard SMILES
Cc1nc(-c2ccc(Br)cc2)n[nH]1- InChIKey
OWYRSIQJIFJFIV-UHFFFAOYSA-N- Molecular formula
- C9H8BrN3
- Average molar mass
- 238.08 g/mol
- Monoisotopic mass
- 236.99016
Names & identifiers
- Preferred name
- 3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole
- IUPAC
- 3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole
- English name
- 5-(4-bromophenyl)-3-methyl-1H-1,2,4-triazole
- Molecular formula
- C9H8BrN3
- Molecular weight
- 238.08
Names & synonyms
3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole170230-86-1RefChem:492753976-199-1SCHEMBL823787SCHEMBL15299350VGA23086AKOS022549438AKOS024124089AT18625AT22775DB-095004
Show more names
5-(4-bromophenyl)-3-methyl-1H-1,2,4-triazole1H-1,2,4-Triazole, 5-(4-bromophenyl)-3-methyl-
CS-0217142EN300-691453-(4-BROMOPHENYL)-5-METHYL-4H-1,2,4-TRIAZOLEZ1245646693
Database identifiers
- CAS
170230-86-1- PubChem CID
- 43166757
- EC Number
- 976-199-1
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- Melting point
- 183 · 183-185 °C
- Boiling point
- 396.5 · 396.5±44.0 °C(Predicted)
- Density
- 1.566 · 1.566±0.06 g/cm3(Predicted)
- pka
- 9.7 · 9.70±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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, 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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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