Basic information
- CAS
21161-62-6- Standard SMILES
CP(=O)(OCC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1- InChIKey
IILSLWCTSOCEAW-UHFFFAOYSA-N- Molecular formula
- C15H13N2O8P
- Average molar mass
- 380.25 g/mol
- Monoisotopic mass
- 380.04095237
Names & identifiers
- Preferred name
- 4-Nitrophenyl 2-(4-nitrophenyl)-2-oxoethyl methylphosphonate
- IUPAC
- 2-[methyl-(4-nitrophenoxy)phosphoryl]oxy-1-(4-nitrophenyl)ethanone
- English name
- Methylphosphonic acid 4-nitrophenyl 2-(4-nitrophenyl)-2-oxoethyl ester
- Molecular formula
- C15H13N2O8P
- Molecular weight
- 380.25
Names & synonyms
21161-62-64-nitrophenyl 2-(4-nitrophenyl)-2-oxoethyl methylphosphonateDTXSID20943485RefChem:1071295DTXCID201371850p-Nitrophenacyl p-nitrophenyl methylphosphonateBRN 2187654CHEMBL48345SCHEMBL9316348Phosphonic acid, methyl-, p-nitrophenacyl p-nitrophenyl esterPhosphonic acid, methyl-, p-nitrophenyl ester, ester with 2-hydroxy-4'-nitroacetophenoneMethylphosphonic acid 4-nitrophenyl 2-(4-nitrophenyl)-2-oxoethyl ester
Show more names
Phosphonic acid, methyl-, 4-nitrophenyl 2-(4-nitrophenyl)-2-oxoethyl ester (9CI)
Database identifiers
- CAS
21161-62-6- PubChem CID
- 88807
- DTXSID
DTXSID20943485- ChEMBL
CHEMBL48345
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 571
Physicochemical properties
- Boiling point
- 564.7 · 564.7±50.0 °C(Predicted)
- Density
- 1.462 · 1.462±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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