Triethyl 4-phosphonocrotonate, mixture of isomers
Grundinformationen
- CAS
10236-14-3- Standard-SMILES
CCOC(=O)/C=C/CP(=O)(OCC)OCC- InChIKey
LXLODBXSCRTXFG-BQYQJAHWSA-N- Summenformel
- C10H19O5P
- Durchschnittliche Molmasse
- 250,23 g/mol
Überblick
See also: ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate (annotation moved to).
Namen und Bezeichner
- Bevorzugter Name
- Triethyl 4-phosphonocrotonate, mixture of isomers
- IUPAC
- ethyl (E)-4-diethoxyphosphorylbut-2-enoate
- Englischer Name
- TRIETHYL 4-PHOSPHONOCROTONATE
- Summenformel
- C10H19O5P
- Molmasse
- 250.23
Namen und Synonyme
10236-14-3RefChem:899472623-775-2Triethyl 4-phosphonocrotonate42516-28-9(E)-Ethyl 4-(diethoxyphosphoryl)but-2-enoateethyl 4-(diethoxyphosphoryl)but-2-enoateethyl (E)-4-diethoxyphosphorylbut-2-enoateMFCD00009192ethyl (2E)-4-(diethyl phosphono)but-2-enoateTriethyl .gamma.-phosphonocrotonateTriethyl 4-phosphonocrotonate, cis + trans
Weitere Namen anzeigen
Ethyl 4-(diethoxyphosphoryl)TRIETHYL 4-PHOSPHONO-2-BUTENOATEtriethyl trans-4-phosphono-2-butenoate4-PHOSPHONOCROTONIC ACID TRIETHYL ESTEREthyl 4-(diethoxyphosphinyl)-2-butenoate
Ethyl (E)-4-(diethoxyphosphoryl)but-2-enoateEthyl(E)- 4-(diethoxyphosphoryl)but-2-enoate2-Butenoic acid, 4-(diethoxyphosphinyl)-, ethyl esterNSC100748trans-Ethyl-4-(diethylphosphono)crotonateEthyl 4-(diethylphosphono)crotonateSCHEMBL687973ethyl 4-diethylphosphonocrotonate
Datenbank-Bezeichner
- CAS
10236-14-3、42516-28-9- PubChem CID
- 5365783
- EC Number
- 623-775-2
- Nikkaji
- J1.008.026F、J149.943B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,7
- Polarare Oberfläche (TPSA)
- 61,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 264
Physikochemische Eigenschaften
- Siedepunkt
- 135 °C0.4 · 135 °C0.4 mm Hg(lit.)
- Dichte
- 1.128 g/mL · 1.128 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.455(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- Aggregatzustand
- Liquid
- Farbe
- Clear light yellow
- InChI
- 1S/C10H19O5P/c1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3/h7-8H,4-6,9H2,1-3H3/b8-7+
- InChIKey
- LXLODBXSCRTXFG-BQYQJAHWSA-N
- SMILES
- CCOC(=O)\C=C\CP(=O)(OCC)OCC
- CAS Datenbank
- 10236 · 10236-14-3(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29319090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- hazard_class
- IRRITANT
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
VerwendenTriethyl 4-phosphonocrotonate is used as a reactant for iminodipropionic acid as a leaving group for DNA polymerization by HIV-1 reverse transcriptase, orally bioavailable GPR40 agonist synthesis, preparation of mGlu4R agonists and synthesis of fluoroketone inhibitors of group VIA calcium-independent phospholipase A2.
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