Diethyl P-(hydroxy(3-nitrophenyl)methyl)phosphonate
Basic information
- CAS
50652-91-0- Standard SMILES
CCOP(=O)(OCC)C(O)c1cccc([N+](=O)[O-])c1- InChIKey
XQHANJBMOMOBPM-UHFFFAOYSA-N- Molecular formula
- C11H16NO6P
- Average molar mass
- 289.22 g/mol
- Monoisotopic mass
- 289.07152423
Names & identifiers
- Preferred name
- Diethyl P-(hydroxy(3-nitrophenyl)methyl)phosphonate
- IUPAC
- diethoxyphosphoryl-(3-nitrophenyl)methanol
- English name
- α-Hydroxy-3-nitrobenzylphosphonic acid diethyl ester
- Molecular formula
- C11H16NO6P
- Molecular weight
- 289.22
Names & synonyms
50652-91-0DTXSID501036289Diethyl P-[hydroxy(3-nitrophenyl)methyl]phosphonateDiethyl P-(hydroxy(3-nitrophenyl)methyl)phosphonateRefChem:1083516DTXCID901520494Phosphonic acid, (hydroxy(3-nitrophenyl)methyl)-, diethyl esterdiethyl hydroxy{3-nitrophenyl}methylphosphonatediethyl [hydroxy(3-nitrophenyl)methyl]phosphonatealpha-Hydroxy-3-nitrobenzylphosphonic acid diethyl esterdiethyl (hydroxy(3-nitrophenyl)methyl)phosphonateDiethyl hydroxy(3-nitrophenyl)methylphosphonate
Show more names
α-Hydroxy-3-nitrobenzylphosphonic acid diethyl ester(α-Hydroxy-3-nitrobenzyl)phosphonic acid diethyl ester[Hydroxy(3-nitrophenyl)methyl]phosphonic acid diethyl esterPhosphonic acid, P-[hydroxy(3-nitrophenyl)methyl]-, diethyl ester
NSC 43451BRN 2596653diethoxyphosphoryl-(3-nitrophenyl)methanolAI3-17795alpha-Hydroxy-m-nitro-alpha-toluenephosphonic acid diethyl esteralpha-Toluenephosphonic acid, alpha-hydroxy-3-nitro-, diethyl esterPhosphonic acid, (hydroxy(3-nitrophenyl)methyl)-, diethyl ester4-07-00-00597 (Beilstein Handbook Reference)
Database identifiers
- CAS
50652-91-0- PubChem CID
- 97811
- DTXSID
DTXSID501036289- ChEMBL
CHEMBL1602919- Nikkaji
- J86.643A
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 335
Experimental & physicochemical properties
Solubility39.2 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
2 records
Compound notes
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