Diethyl 3-Nitrobenzylphosphonate
Basic information
- CAS
104097-04-3- Standard SMILES
CCOP(=O)(Cc1cccc([N+](=O)[O-])c1)OCC- InChIKey
QNHAEKQJZUMZFT-UHFFFAOYSA-N- Molecular formula
- C11H16NO5P
- Average molar mass
- 273.22 g/mol
- Monoisotopic mass
- 273.07660924
Names & identifiers
- Preferred name
- Diethyl 3-Nitrobenzylphosphonate
- IUPAC
- 1-(diethoxyphosphorylmethyl)-3-nitrobenzene
- English name
- Diethyl 3-Nitrobenzylphosphonate
- Molecular formula
- C11H16NO5P
- Molecular weight
- 273.22
Names & synonyms
Diethyl 3-Nitrobenzylphosphonate104097-04-31-(diethoxyphosphorylmethyl)-3-nitrobenzeneMFCD22574984Diethyl (3-nitrobenzyl)phosphonatePhosphonic acid, [(3-nitrophenyl)methyl]-, diethyl esterPhosphonic acid, P-[(3-nitrophenyl)methyl]-, diethyl esterDiethyl [(3-nitrophenyl)methyl]phosphonate1-(Diethoxyphosphorylmethyl)-3-nitro-benzeneDiethyl3-NitrobenzylphosphonateSCHEMBL479034diethyl(3-nitrobenzyl)phosphonate
Show more names
Diethyl P-[(3-nitrophenyl)methyl]phosphonate
DTXSID20546435QNHAEKQJZUMZFT-UHFFFAOYSA-N3-nitrobenzyl phosphate diethyl esterAC2235Diethyl 3-NitrobenzylphosphonateonateAKOS024438326AS-60994DA-34860
Database identifiers
- CAS
104097-04-3- PubChem CID
- 13675396
- DTXSID
DTXSID20546435
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 307
Physicochemical properties
- Boiling point
- 173 °C · 173 °C(Press: 0.3 Torr)
- Density
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- Light yellow to yellow Liquid
- InChI
- InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-6-5-7-11(8-10)12(13)14/h5-8H,3-4,9H2,1-2H3
- InChIKey
- QNHAEKQJZUMZFT-UHFFFAOYSA-N
- SMILES
- P(CC1=CC=CC([N+]([O-])=O)=C1)(=O)(OCC)OCC
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Related reactions
15 records
Compound notes
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