Diethyl P-(cyanomethyl)phosphonate

C6H12NO3PCAS 2537-48-6177.14 g/mol

Open in Covalent MOL file
OPONO
NitrilePhosphonate

Properties

Molecular formula
C6H12NO3P
Molar mass
177.14 g/mol
Exact mass
177.0555 Da
Density
1.1264 g/mL (at 20 °C)
Boiling point
127–131 °C (at 3 Torr)
logP
1.78Crippen estimate
Polar surface area
59.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 67 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2537-48-6
SMILES
CCOP(=O)(CC#N)OCC
InChIKey
KWMBADTWRIGGGG-UHFFFAOYSA-N
InChI
InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3

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Names and synonyms

15 names · show all
  • Phosphonic acid, P-(cyanomethyl)-, diethyl ester
  • Phosphonic acid, (cyanomethyl)-, diethyl ester
  • Cyanomethanephosphonic acid, diethyl ester
  • (Diethylphosphono)acetonitrile
  • (Cyanomethyl)diethoxyphosphine oxide
  • 2-(Diethylphosphonyl)acetonitrile
  • Diethyl (cyanomethyl)phosphonate
  • (Diethoxyphosphono)acetonitrile
  • O,O-Diethyl (cyanomethyl)phosphonate
  • (Diethoxyphosphinyl)acetonitrile
  • Diethyl cyanomethanephosphonate
  • NSC 407826
  • (Cyanomethyl)phosphonic acid diethyl ester
  • Diethyl cyanomethylphosphonoacetate
  • 2-Diethoxyphosphorylacetonitrile

Work with Diethyl P-(cyanomethyl)phosphonate

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

Similar compounds

Tetraethyl methylenediphosphonate1660-94-256 % similar Tetraethyl ethylenediphosphonate995-32-456 % similar Diethyl ethylphosphonate78-38-654 % similar Diethyl propylphosphonate18812-51-652 % similar Diethyl P-(iodomethyl)phosphonate10419-77-950 % similar Diethyl P-(hydroxymethyl)phosphonate3084-40-050 % similar Diethyl butylphosphonate2404-75-347 % similar Diethyl P-[(methylthio)methyl]phosphonate28460-01-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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