Methylpropiolat

Methyl propiolate

HCID 13536CAS 922-67-8

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Grundinformationen

Standard-SMILES: C#CC(=O)OC
InChIKey: IMAKHNTVDGLIRY-UHFFFAOYSA-N
Summenformel: C4H4O2
Durchschnittliche Molmasse: 84,07 g/mol
Monoisotopische Masse: 84,02112937

Namen und Bezeichner

Bevorzugter Name: Methyl propiolate
IUPAC: methyl prop-2-ynoate
Lokaler Name: Methylpropiolat
Englischer Name: Methyl propiolate
Summenformel: C4H4O2
Molmasse: 84.07

Namen und Synonyme

METHYL PROPIOLATEMethyl propynoatePropiolic acid, methyl estermethyl propargylatePropynoic acid methyl estermethyl 2-propynoateAI3-37828EINECS 213-083-5BRN 0605462T88NXO102KNSC-1541644-02-00-01688 (Beilstein Handbook Reference)

Weitere Namen anzeigen

4-Methoxy-4-oxobut-2-ynoic acidPROPYNOIC ACID, METHYL ESTERHCequivCCOOCH3Methyl propinoateMETHYPROPIOLATE,99%MethylPropiolate>Sucrose Impurity 14

UNII-T88NXO102Kmethyl acetylenemonocarboxylate(CARBOMETHOXY)ACETYLENE(METHOXYCARBONYL)ACETYLENEDTXSID60238923RefChem:158010DTXCID101614147515-15-3

Datenbank-Bezeichner

CAS: 922-67-8
PubChem CID: 13536
DTXSID: DTXSID60238923
ChEMBL: CHEMBL4086262
UNII: T88NXO102K
EC Number: 213-083-5
Nikkaji: J87.385C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 95,4

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Physikochemische Eigenschaften

Schmelzpunkt: 171 · 171-173 °C
Siedepunkt: 103 · 103-105 °C (lit.)
Dichte: 0.945 g/mL · 0.945 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.408(lit.)
Flammpunkt: 50 °F · 50 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform (Sparingly), Methanol (Sparingly)
Aggregatzustand: Liquid
Wichte: 0.945 · 0.9450
Farbe: Clear colorless
Wasserlöslichkeit: Not miscible in water.
BRN: 605462 · 605462
Stabilität: Stable. Highly flammable. Incompatible with strong oxidizing agents, bases, acids.
InChI: 1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
InChIKey: IMAKHNTVDGLIRY-UHFFFAOYSA-N
SMILES: COC(=O)C#C
CAS Datenbank: 922 · 922-67-8(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Propynoic acid, methyl ester(922-67-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 69 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 12-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24695

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Sicherheitsdaten

F: 19
wgk: 3
ridadr: UN 3272 3/PG 2
hs_code: 29161980
RTECS-Nr.: UE0050000
risk_code: 11-36/37/38-36
hazard_code: F,Xi
hazard_note: Highly Flammable/Harmful
safety_code: 26-36-36/37/39-23-16-33-7/9
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenMethyl propiolate was used in the synthesis of polysubstituted 3-arylaminoacrylate and tetrahydropyrimidin-2-one derivatives. It was also used as a thiol derivatizing agent for capillary electrophoresis.