3-(2-Methyl-5-nitrophenyl)-1,2,4-benzotriazin-4(1H)-OL
Basic information
- CAS
868254-85-7- Standard SMILES
Cc1ccc([N+](=O)[O-])cc1C1=NNc2ccccc2N1O- InChIKey
GWMKPGIXNLUYRW-UHFFFAOYSA-N- Molecular formula
- C14H12N4O3
- Average molar mass
- 284.27 g/mol
- Monoisotopic mass
- 284.09094026
Names & identifiers
- Preferred name
- 3-(2-Methyl-5-nitrophenyl)-1,2,4-benzotriazin-4(1H)-OL
- IUPAC
- 4-hydroxy-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-benzotriazine
- English name
- 3-(2-Methyl-5-nitrophenyl)-1,2,4-benzotriazin-4(1H)-ol
- Molecular formula
- C14H12N4O3
- Molecular weight
- 284.27
Names & synonyms
AKOS0244131303-(2-METHYL-5-NITROPHENYL)-1,2,4-BENZOTRIAZIN-4(1H)-OL1,2,4-Benzotriazine, 1,4-dihydro-4-hydroxy-3-(2-methyl-5-nitrophenyl)-
Database identifiers
- CAS
868254-85-7- PubChem CID
- 3675151
- EC Number
- 135-264-7
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 93.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 436
Physicochemical properties
- Boiling point
- 516.386 · 516.386±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.462 · 1.462±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.132 · -0.132±0.20(predicted)
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Compound notes
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