Basic information
- CAS
131924-53-3- Standard SMILES
Cn1cc(-c2cc(=O)c3cc([N+](=O)[O-])ccc3o2)nn1- InChIKey
MHOWTVRJSPVYJD-UHFFFAOYSA-N- Molecular formula
- C12H8N4O4
- Average molar mass
- 272.22 g/mol
- Monoisotopic mass
- 272.05455475
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-4-one, 2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-nitro-
- IUPAC
- 2-(1-methyltriazol-4-yl)-6-nitrochromen-4-one
- English name
- 4H-1-Benzopyran-4-one, 2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-nitro-
- Molecular formula
- C12H8N4O4
- Molecular weight
- 272.22
Names & synonyms
131924-53-3BRN 42014614H-1-Benzopyran-4-one, 2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-nitro-2-(1-Methyl-1H-1,2,3-triazol-4-yl)-6-nitro-4H-1-benzopyran-4-oneDTXSID60157266RefChem:297231DTXCID10797572-(1-methyltriazol-4-yl)-6-nitrochromen-4-one
Database identifiers
- CAS
131924-53-3- PubChem CID
- 3076552
- DTXSID
DTXSID60157266
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Melting point
- 247 · 247-248 °C
- Boiling point
- 516.4 · 516.4±60.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- pka
- 1.34 · 1.34±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…