Ethyl 4-nitrophenyl (5-aminopentyl)phosphonate
Basic information
- CAS
3015-84-7- Standard SMILES
CCOP(=O)(CCCCCN)Oc1ccc([N+](=O)[O-])cc1- InChIKey
CNEBENGMPHMVBW-UHFFFAOYSA-N- Molecular formula
- C13H21N2O5P
- Average molar mass
- 316.29 g/mol
- Monoisotopic mass
- 316.11880877
Names & identifiers
- Preferred name
- Ethyl 4-nitrophenyl (5-aminopentyl)phosphonate
- IUPAC
- 5-[ethoxy-(4-nitrophenoxy)phosphoryl]pentan-1-amine
- English name
- (5-Aminopentyl)phosphonic acid ethyl(p-nitrophenyl) ester
- Molecular formula
- C13H21N2O5P
- Molecular weight
- 316.29
Names & synonyms
3015-84-7Ethyl 4-nitrophenyl (5-aminopentyl)phosphonateDTXSID30952563RefChem:1084952DTXCID101380648(5-Aminopentyl)phosphonic acid ethyl p-nitrophenyl esterPhosphonic acid, (5-aminopentyl)-, ethyl p-nitrophenyl ester(5-Aminopentyl)phosphonic acid ethyl(p-nitrophenyl) esterPhosphonic acid, (5-aminopentyl)-, ethyl 4-nitrophenyl ester (9CI)
Database identifiers
- CAS
3015-84-7- PubChem CID
- 200975
- DTXSID
DTXSID30952563- Nikkaji
- J50.271E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 353
Physicochemical properties
- Boiling point
- 452.078 · 452.078±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.224 · 1.224±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.443 · 10.443±0.10(predicted)
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Compound notes
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