CAS 311-46-6 Ethyl (dimethoxyphosphinoyl)acetate (HCID 67555)

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Basic information

CAS: 311-46-6
Standard SMILES: CCOC(=O)CP(=O)(OC)OC
InChIKey: HUNISAHOCCASGM-UHFFFAOYSA-N
Molecular formula: C6H13O5P
Average molar mass: 196.14 g/mol
Monoisotopic mass: 196.05006015

Names & identifiers

Preferred name: Ethyl (dimethoxyphosphinoyl)acetate
IUPAC: ethyl 2-dimethoxyphosphorylacetate
English name: Ethyl dimethylphosphonoacetate
Molecular formula: C6H13O5P
Molecular weight: 196.14

Names & synonyms

311-46-6Ethyl (dimethoxyphosphinoyl)acetateEINECS 206-222-6DTXSID00185043RefChem:593145DTXCID10107534206-222-6Ethyl dimethylphosphonoacetateethyl 2-(dimethoxyphosphoryl)acetateethyl 2-dimethoxyphosphorylacetateMFCD00015677Acetic acid, 2-(dimethoxyphosphinyl)-, ethyl ester

Show more names

Ethyl 2-(dimethoxyphosphoryl)DimethylEthylphosphonoacetateEthylDimethylphosphonoacetate>Dimethyl ethyl phosphonylacetateETHYL DIMETHYLPHOSPHONOACETATE 98%ethyl 2-dimethoxyphosphorylethanoateEthyl 2-(dimethoxyphosphinyl)acetate

Ethyl (dimethoxyphosphoryl)acetateAcetic acid, (dimethoxyphosphinyl)-, ethyl esterXGA6D2ZB8QDIMETHYL(ETHOXYCARBONYLMETHYL)PHOSPHONATEethyl dimethyl phosphonoacetateethyl(dimethylphosphono)acetateSCHEMBL639641HUNISAHOCCASGM-UHFFFAOYSA-

Database identifiers

CAS: 311-46-6
PubChem CID: 67555
DTXSID: DTXSID00185043
UNII: XGA6D2ZB8Q
EC Number: 206-222-6
Nikkaji: J193.727H

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 182

Physicochemical properties

Boiling point: 134 °C10 · 134 °C10 mm Hg(lit.)
Density: 1.188 g/mL · 1.188 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.435(lit.)
Flash point: 99 °C · 99 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Almost colorless
BRN: 1777603 · 1777603
InChI: InChI=1S/C6H13O5P/c1-4-11-6(7)5-12(8,9-2)10-3/h4-5H2,1-3H3
InChIKey: HUNISAHOCCASGM-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CP(OC)(OC)=O
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 2920907090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

UsesReactant for synthesis of: Non-nucleoside inhibitors of HCV polymerase NS5BNeuropeptide Y1 receptor antagonistsAlkenylcarboxylates from Horner-Wadsworth-Emmons reactionsReactant for: Enantioselective transfer hydrogenation for preparation of the C7-C14 fragment of ulapualide A Intramolecular Michael reactionsOlefination of peptidyl aldehydes with stabilized ylides