1-(1H-Benzo[d][1,2,3]triazol-6-yl)ethanone
Basic information
- CAS
146519-40-6- Standard SMILES
CC(=O)c1ccc2n[nH]nc2c1- InChIKey
XZIUKEJTWSKJBW-UHFFFAOYSA-N- Molecular formula
- C8H7N3O
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.05891186
Names & identifiers
- Preferred name
- 1-(1H-Benzo[d][1,2,3]triazol-6-yl)ethanone
- IUPAC
- 1-(2H-benzotriazol-5-yl)ethanone
- English name
- Ethanone, 1-(1H-benzotriazol-5-yl)- (9CI)
- Molecular formula
- C8H7N3O
- Molecular weight
- 161.16
Names & synonyms
146519-40-61-(1H-Benzo[d][1,2,3]triazol-6-yl)ethanoneEthanone, 1-(1H-benzotriazol-5-yl)- (9CI)1-(2H-benzotriazol-5-yl)ethanone1-(1H-BENZO[D][1,2,3]TRIAZOL-6-YL)ETHAN-1-ONE1-(1H-1,2,3-benzotriazol-6-yl)ethanone5-Acetyl-1H-BenzotriazoleSCHEMBL263919SCHEMBL3726621SCHEMBL29606050XZIUKEJTWSKJBW-UHFFFAOYSA-NMFCD27944934
Show more names
ETHANONE,1-(1H-BENZOTRIAZOL-5-YL)-Ethanone, 1-(1H-benzotriazol-6-yl)-
AT49674SY495511DB-1208031-(1H-1,2,3-benzotriazol-6-yl)ethan-1-one1-(1H-benzo[d][1,2,3]triazol-5-yl)ethanoneEN300-2532958
Database identifiers
- CAS
146519-40-6- PubChem CID
- 21344533
- EC Number
- 189-767-1
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Melting point
- 164 · 164-165 °C
- Boiling point
- 422.7 · 422.7±18.0 °C(Predicted)
- Density
- 1.344 · 1.344±0.06 g/cm3(Predicted)
- pka
- 7.44 · 7.44±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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