6,7-Dichloro-3-(3-nitrophenyl)-1,2,4-benzotriazin-4(1H)-OL
Basic information
- CAS
868254-87-9- Standard SMILES
O=[N+]([O-])c1cccc(C2=NNc3cc(Cl)c(Cl)cc3N2O)c1- InChIKey
YTKJJZWXXBNJKX-UHFFFAOYSA-N- Molecular formula
- C13H8Cl2N4O3
- Average molar mass
- 339.13 g/mol
- Monoisotopic mass
- 337.9973455
Names & identifiers
- Preferred name
- 6,7-Dichloro-3-(3-nitrophenyl)-1,2,4-benzotriazin-4(1H)-OL
- IUPAC
- 6,7-dichloro-4-hydroxy-3-(3-nitrophenyl)-1H-1,2,4-benzotriazine
- English name
- 6,7-Dichloro-3-(3-nitrophenyl)-1,2,4-benzotriazin-4(1H)-ol
- Molecular formula
- C13H8Cl2N4O3
- Molecular weight
- 339.13
Names & synonyms
AKOS0244131326,7-DICHLORO-3-(3-NITROPHENYL)-1,2,4-BENZOTRIAZIN-4(1H)-OL1,2,4-Benzotriazine, 6,7-dichloro-1,4-dihydro-4-hydroxy-3-(3-nitrophenyl)-
Database identifiers
- CAS
868254-87-9- PubChem CID
- 3867975
- EC Number
- 135-263-1
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 93.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 473
Physicochemical properties
- Boiling point
- 556.433 · 556.433±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.714 · 1.714±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.318 · -1.318±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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