Basic information
- CAS
868257-37-8- Standard SMILES
O=C(CCn1nnc2ccccc21)OCC(=O)c1cccc([N+](=O)[O-])c1- InChIKey
FOQDFOUJNCHABI-UHFFFAOYSA-N- Molecular formula
- C17H14N4O5
- Average molar mass
- 354.32 g/mol
- Monoisotopic mass
- 354.09641956
Names & identifiers
- Preferred name
- 2-(3-nitrophenyl)-2-oxoethyl 3-(1H-benzotriazol-1-yl)propanoate
- IUPAC
- [2-(3-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
- English name
- 2-(3-nitrophenyl)-2-oxoethyl 3-(1H-benzotriazol-1-yl)propanoate
- Molecular formula
- C17H14N4O5
- Molecular weight
- 354.32
Names & synonyms
STK208425AKOS0054163292-(3-nitrophenyl)-2-oxoethyl 3-(1H-benzotriazol-1-yl)propanoate2-(3-NITROPHENYL)-2-OXOETHYL 3-(1H-1,2,3-BENZOTRIAZOL-1-YL)PROPANOATE1H-Benzotriazole-1-propanoic acid, 2-(3-nitrophenyl)-2-oxoethyl ester
Database identifiers
- CAS
868257-37-8- PubChem CID
- 3696650
- EC Number
- 134-290-6
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Boiling point
- 557.6 · 557.6±35.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 1.31 · 1.31±0.30(Predicted)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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