Basic information
- CAS
314248-56-1- Standard SMILES
O=C(O)c1ccc(-n2nnc3ccccc32)cc1- InChIKey
FIZQRWMBURRTGD-UHFFFAOYSA-N- Molecular formula
- C13H9N3O2
- Average molar mass
- 239.23 g/mol
- Monoisotopic mass
- 239.06947654
Names & identifiers
- Preferred name
- 4-(1H-1,2,3-benzotriazol-1-yl)benzoic acid
- IUPAC
- 4-(benzotriazol-1-yl)benzoic acid
Names & synonyms
4-(1H-1,2,3-benzotriazol-1-yl)benzoic acid314248-56-1RefChem:510446823-899-94-(benzotriazol-1-yl)benzoic acidOprea1_323093Oprea1_542758SCHEMBL12321787AKOS0026627294-(1H-1,2,3-benzotriazol-1-yl)benzoicacidEN300-52762AF-399/36430021
Show more names
Z370714818
Database identifiers
- CAS
314248-56-1- PubChem CID
- 809352
- EC Number
- 823-899-9
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 315
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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