Ethyl p-nitrophenyl benzenethiophosphonate

C₁₄H₁₄NO₄PSCAS 2104-64-5323.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₄H₁₄NO₄PS
Molar mass: 323.30 g/mol
Exact mass: 323.0381 Da
Density: 1.27 g/mL (at 25 °C)
Melting point: 36 °C
Boiling point: 215 °C (at 5 Torr)
Water solubility: 3.11 mg/L
logP: 3.65Crippen estimate
Polar surface area: 61.6 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 6

Hazards

Danger

H300 Fatal if swallowedAcute toxicity, oral
H310 Fatal in contact with skinAcute toxicity, dermal
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P391, P405, P501

Identifiers

CAS number

2104-64-5

SMILES

CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1

InChIKey

AIGRXSNSLVJMEA-UHFFFAOYSA-N

InChI

InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

14 names · show all

Epn (insecticide)
Phosphonothioic acid, P-phenyl-, O-ethyl O-(4-nitrophenyl) ester
Phosphonothioic acid, phenyl-, O-ethyl O-(p-nitrophenyl) ester
Phosphonothioic acid, phenyl-, O-ethyl O-(4-nitrophenyl) ester
Phosphonothioic acid, phenyl-, ethyl p-nitrophenyl ester
EPN 300
EPN
O-Ethyl O-(4-nitrophenyl) benzenethionophosphonate
O-Ethyl O-p-nitrophenyl benzenethiophosphonate
O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate
O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate
Santox
NSC 404840
NSC 8943

Work with Ethyl p-nitrophenyl benzenethiophosphonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Pentaborane(9)19624-22-7Defined stereoisomer

Similar compounds

Parathion56-38-267 % similar Cyanofenphos13067-93-158 % similar P-Nitrophenetole100-29-852 % similar Parathion methyl298-00-050 % similar Diethyl 4-nitrobenzylphosphonate2609-49-648 % similar 1-Nitro-4-phenoxybenzene620-88-248 % similar Bis(p-nitrophenyl) phosphate645-15-844 % similar 4-Nitroanisole100-17-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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