Triethyl phosphonoacetate

C₈H₁₇O₅PCAS 867-13-0224.19 g/mol

Open in Covalent MOL file

Ester Phosphonate

Properties

Molecular formula: C₈H₁₇O₅P
Molar mass: 224.19 g/mol
Exact mass: 224.0814 Da
Density: 1.0917 g/mL (at 20 °C)
Melting point: 92–93 °C
Boiling point: 140–141 °C (at NaN Torr)
logP: 1.82Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation22.9% of notifiers
H319 Causes serious eye irritation91.4% of notifiers
H335 May cause respiratory irritation12.9% of notifiers
H411 Toxic to aquatic life with long lasting effects44.3% of notifiers

Aggregated from 70 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

867-13-0

SMILES

CCOC(=O)CP(=O)(OCC)OCC

InChIKey

GGUBFICZYGKNTD-UHFFFAOYSA-N

InChI

InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3

Weigh it out

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

Names and synonyms

26 names · show all

Acetic acid, 2-(diethoxyphosphinyl)-, ethyl ester
Acetic acid, phosphono-, triethyl ester
Acetic acid, (diethoxyphosphinyl)-, ethyl ester
Phosphonoacetic acid triethyl ester
Diethyl carbethoxymethylphosphonate
Diethyl ethoxycarbonylmethanephosphonate
Ethyl diethoxyphosphoryl acetate
Ethyl (diethoxyphosphinyl)acetate
Ethyl (diethylphosphono)acetate
(Ethoxycarbonylmethyl)diethoxyphosphine oxide
Diethyl phosphonoacetic acid ethyl ester
Carbethoxymethyldiethyl phosphonate
Ethyl α-diethylphosphonoacetate
Triethyl phosphonacetate
(Diethoxyphosphinyl)acetic acid ethyl ester
JC 224
2-Phosphonoacetic acid triethyl ester
NSC 13898
NSC 16128
Ethyl 2-(diethoxyphosphinyl)acetate
(Diethoxyphosphoryl)acetic acid ethyl ester
Ethyl 2-(diethylphosphono)acetate
Triethyl 2-phosphonoacetate
Ethyl 2-(diethoxyphosphoryl)acetate
Ethyl 2-(diethoxylphosphoryl)acetate
Diethyl 2-ethoxy-2-oxoethylphosphonate

Work with Triethyl phosphonoacetate

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

Methyl (diethylphosphono)acetate1067-74-970 % similar Ethyl (dimethoxyphosphinoyl)acetate311-46-670 % similar Triethyl 3-phosphonopropionate3699-67-068 % similar Triethyl 4-phosphonobutyrate2327-69-764 % similar tert-Butyl diethylphosphonoacetate27784-76-564 % similar Trimethylsilyl (diethoxyphosphinoyl)acetate66130-90-364 % similar Diethyl (2-oxopropyl)phosphonate1067-71-658 % similar (Diethoxyphosphinyl)acetic acid3095-95-256 % similar

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

Same formula

Diethyl (ethoxyacetyl)phosphonate30492-56-9 tert-Butyl Dimethylphosphonoacetate62327-21-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia