5-Bromo-2-(4H-1,2,4-triazol-4-YL)benzoic acid
Basic information
- CAS
1017791-26-2- Standard SMILES
O=C(O)c1cc(Br)ccc1-n1cnnc1- InChIKey
SEABJYCPLXQFDJ-UHFFFAOYSA-N- Molecular formula
- C9H6BrN3O2
- Average molar mass
- 268.07 g/mol
- Monoisotopic mass
- 266.96434
Names & identifiers
- Preferred name
- 5-Bromo-2-(4H-1,2,4-triazol-4-YL)benzoic acid
- IUPAC
- 5-bromo-2-(1,2,4-triazol-4-yl)benzoic acid
- English name
- 5-Bromo-2-(4H-1,2,4-triazol-4-yl)benzoic acid
- Molecular formula
- C9H6BrN3O2
- Molecular weight
- 268.07
Names & synonyms
5-BROMO-2-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID1017791-26-25-bromo-2-(1,2,4-triazol-4-yl)benzoic acid5-BROMO-2-(4H-1,2,4-TRIAZOL-4-YL)BENZOICACIDSCHEMBL11397479ALBB-032677AKOS011550446EN300-32818145-Bromo-2-[1,2,4]triazol-4-yl-benzoic acidBenzoic acid, 5-bromo-2-(4H-1,2,4-triazol-4-yl)-
Database identifiers
- CAS
1017791-26-2- PubChem CID
- 20565878
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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