4-bromo-2-(1H-1,2,4-triazol-1-yl)benzoic acid
Basic information
- CAS
1099687-28-1- Standard SMILES
O=C(O)c1ccc(Br)cc1-n1cncn1- InChIKey
WTEPQFGPVWZUCL-UHFFFAOYSA-N- Molecular formula
- C9H6BrN3O2
- Average molar mass
- 268.07 g/mol
- Monoisotopic mass
- 266.96434
Names & identifiers
- Preferred name
- 4-bromo-2-(1H-1,2,4-triazol-1-yl)benzoic acid
- IUPAC
- 4-bromo-2-(1,2,4-triazol-1-yl)benzoic acid
- English name
- 4-bromo-2-(1H-1,2,4-triazol-1-yl)benzoic acid
- Molecular formula
- C9H6BrN3O2
- Molecular weight
- 268.07
Names & synonyms
4-bromo-2-(1H-1,2,4-triazol-1-yl)benzoic acid1099687-28-1RefChem:519185894-086-44-bromo-2-(1,2,4-triazol-1-yl)benzoic acidMFCD11651838SCHEMBL15284368WTEPQFGPVWZUCL-UHFFFAOYSA-NZTB68728AKOS009393745SY177457DB-426124
Show more names
Benzoic acid, 4-bromo-2-(1H-1,2,4-triazol-1-yl)-
EN300-53375G410394-bromo-2-(1H-1,2,4-triazol-1-yl)benzoicacidZ405053620
Database identifiers
- CAS
1099687-28-1- PubChem CID
- 43364786
- EC Number
- 894-086-4
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 467.8 · 467.8±55.0 °C(Predicted)
- Density
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- pka
- 2.7 · 2.70±0.36(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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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