p-Nitrophenyl ethyl 4-chlorobutyl phosphonate
Basic information
- CAS
3015-81-4- Standard SMILES
CCOP(=O)(CCCCCl)Oc1ccc([N+](=O)[O-])cc1- InChIKey
AFQMAFCJJXJPHP-UHFFFAOYSA-N- Molecular formula
- C12H17ClNO5P
- Average molar mass
- 321.69 g/mol
- Monoisotopic mass
- 321.0532873
Names & identifiers
- Preferred name
- p-Nitrophenyl ethyl 4-chlorobutyl phosphonate
- IUPAC
- 1-[4-chlorobutyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
- English name
- (4-Chlorobutyl)phosphonic acid ethyl p-nitrophenyl ester
- Molecular formula
- C12H17ClNO5P
- Molecular weight
- 321.69
Names & synonyms
p-Nitrophenyl ethyl 4-chlorobutyl phosphonate3015-81-49FSM56LD5GNSC 78817Phosphonic acid, 4-chlorobutyl-, ethyl p-nitrophenyl esterNSC-788171-(4-CHLOROBUTYL(ETHOXY)PHOSPHORYL)OXY-4-NITROBENZENERefChem:202481UNII-9FSM56LD5G(4-Chlorobutyl)phosphonic acid ethyl p-nitrophenyl esterNSC78817Phosphonic acid, (4-chlorobutyl)-, ethyl p-nitrophenyl ester (7CI,8CI)
Database identifiers
- CAS
3015-81-4- PubChem CID
- 96535
- UNII
- 9FSM56LD5G
- Nikkaji
- J50.277D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Boiling point
- 440.1 · 440.1±45.0 °C(Predicted)
- Density
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- FDA UNII
- 9 FSM56LD5G · 9FSM56LD5G
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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