5-phenyl-4H-1,2,4-triazole-3-carbaldehyde
Basic information
- CAS
26899-64-9- Standard SMILES
O=Cc1nc(-c2ccccc2)n[nH]1- InChIKey
OKPBQMNHYWVGHN-UHFFFAOYSA-N- Molecular formula
- C9H7N3O
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.05891186
Names & identifiers
- Preferred name
- 5-phenyl-4H-1,2,4-triazole-3-carbaldehyde
- IUPAC
- 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde
- English name
- 5-Phenyl-1H-1,2,4-triazole-3-carbaldehyde
- Molecular formula
- C9H7N3O
- Molecular weight
- 173.17
Names & synonyms
5-Phenyl-4H-1,2,4-triazole-3-carbaldehyde26899-64-9RefChem:537708893-083-5s-Triazole-3-carboxaldehyde, 5-phenyl-3-phenyl-1H-1,2,4-triazole-5-carbaldehyde5-Phenyl-1H-1,2,4-triazole-3-carbaldehydeSCHEMBL2558505SCHEMBL4963971KGONHESTSCTJLO-UHFFFAOYSA-NMFCD10696451AKOS006304346
Show more names
1H-Triazole-5-carboxaldehyde, 3-phenyl-5-Phenyl-4H-[1,2,4]triazole-3-carbaldehyde
AB57370SY3743115-Phenyl-4H-1,2,4-triazole-3-carbaldehyde #EN300-8085306Z1198276483
Database identifiers
- CAS
26899-64-9- PubChem CID
- 560811
- EC Number
- 893-083-5
- Nikkaji
- J110.012B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Boiling point
- 408.5 · 408.5±28.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- pka
- 7.72 · 7.72±0.40(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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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