Trimethylphosphonoacetat

Trimethyl phosphonoacetate

HCID 80029CAS 5927-18-4

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Grundinformationen

Standard-SMILES: COC(=O)CP(=O)(OC)OC
InChIKey: SIGOIUCRXKUEIG-UHFFFAOYSA-N
Summenformel: C5H11O5P
Durchschnittliche Molmasse: 182,11 g/mol
Monoisotopische Masse: 182,03441008

Überblick

Trimethyl phosphonoacetate is a phosphonic ester.

Namen und Bezeichner

Bevorzugter Name: Trimethyl phosphonoacetate
IUPAC: methyl 2-dimethoxyphosphorylacetate
Lokaler Name: Trimethylphosphonoacetat
Englischer Name: Trimethyl phosphonoacetate
Summenformel: C5H11O5P
Molmasse: 182.11

Namen und Synonyme

Trimethyl phosphonoacetate5927-18-4methyl 2-dimethoxyphosphorylacetateTrimethylacetyl phosphateAcetic acid, (dimethoxyphosphinyl)-, methyl esterDTXSID3064063RefChem:899798DTXCID5042588227-663-0Methyl 2-(dimethoxyphosphoryl)acetateTrimethyl phosphonacetateMFCD00008452

Weitere Namen anzeigen

TMPANSC 84262TriMethyl phosphonoacetatTRIMETHYL PHOPHONOACETATETrimethylphosphoroacetateRIMETHYL PHOSPHONOACETATE

C5H11O5PPhosphonoacetic Acid Trimethyl EsterDimethylphosphonoacetic Acid Methyl EsterMethyl DimethylphosphonoacetateMethyl (dimethoxyphosphoryl)acetate(Carboxymethyl)phosphonic acid trimethyl estermethyl-(dimethoxyphosphoryl)acetatEINECS 227-663-0

Datenbank-Bezeichner

CAS: 5927-18-4
PubChem CID: 80029
DTXSID: DTXSID3064063
ChEBI: CHEBI:195100
EC Number: 227-663-0
Nikkaji: J227E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,6
Polarare Oberfläche (TPSA): 61,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 11
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Schmelzpunkt: 242 °C · 242 °C
Siedepunkt: 118 °C0.85 · 118 °C0.85 mm Hg(lit.)
Dichte: 1.125 g/mL · 1.125 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.437(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Wichte: 1.265 · approximate 1.265ｇ/ml (20℃)
Farbe: Clear colorless to light yellow
Wasserlöslichkeit: Slightly miscible with water.
BRN: 1865177 · 1865177
InChI: 1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
InChIKey: SIGOIUCRXKUEIG-UHFFFAOYSA-N
SMILES: COC(=O)CP(=O)(OC)OC
LogP: -0.68 · -0.680 (est)
CAS Datenbank: 5927 · 5927-18-4(CAS DataBase Reference)
NIST chemische Informationen: Trimethyl phosphonoacetate(5927-18-4)
EPA chemische Informationen: Acetic acid, (dimethoxyphosphinyl)-, methyl ester (5927-18-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 87.5% (56 of 64) of all reports.

Warning

H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 64 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 28-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10683

Acetic acid, (dimethoxyphosphinyl)-, methyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (12.5%)

Sicherheitsdaten

F: 9
wgk: 3
tsca: TSCA listed
hs_code: 29310095
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetic acid, 2-(dimethoxyphosphinyl)-, methyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenTrimethyl phosphonoacetate is used in the preparation of sarin A by intramolecular Mannich-type reactions. It is involved in the Horner-Wadsworth-Emmons olefination with aldehydes and ketones to give acrylic esters. It is also involved in oxa-Michael reactions, prenylation of oxindoles and heterocyclization reactions.