Phenylpropynoic acid methyl ester

HCID 138378CAS 4891-38-7

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Grundinformationen

Standard-SMILES: COC(=O)C#Cc1ccccc1
InChIKey: JFGWPXKGINUNDH-UHFFFAOYSA-N
Summenformel: C10H8O2
Durchschnittliche Molmasse: 160,17 g/mol
Monoisotopische Masse: 160,05242949

Namen und Bezeichner

Bevorzugter Name: Phenylpropynoic acid methyl ester
IUPAC: methyl 3-phenylprop-2-ynoate
Englischer Name: METHYL PHENYLPROPIOLATE
Summenformel: C10H8O2
Molmasse: 160.17

Namen und Synonyme

Methyl phenylpropiolate4891-38-7Phenylpropynoic acid methyl esterDTXSID10197637RefChem:861821DTXCID70120128628-345-8Methyl 3-phenylpropiolatemethyl 3-phenylprop-2-ynoateMFCD000416852-Propynoic acid, 3-phenyl-, methyl esterMethy phenylpropiolate

Weitere Namen anzeigen

methylphenylpropynoateMETHYL-(PHENYLPROPIOLAT)MethylPhenylpropargylateMethyl 3-phenylpropynoateMethylPhenylpropiolate>

Methyl PhenylpropargylatePhenylpropiolic Acid Methyl EsterMethylphenYLpropaLATEMethyl phenylpropynoatePropiolic acid, phenyl-, methyl esterSCHEMBL124863Propiolic acid, 3-phenyl-, methyl esterSY049409

Datenbank-Bezeichner

CAS: 4891-38-7
PubChem CID: 138378
DTXSID: DTXSID10197637
EC Number: 628-345-8
Nikkaji: J45.120G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 212

Physikochemische Eigenschaften

Schmelzpunkt: 26 °C · 26°C
Siedepunkt: 109 · 109-112 °C/2 mmHg (lit.)
Dichte: 1.086 g/mL · 1.086 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.5590(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Liquid After Melting
Farbe: Clear colorless to pale yellow
BRN: 472813 · 472813
InChI: 1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChIKey: JFGWPXKGINUNDH-UHFFFAOYSA-N
SMILES: COC(=O)C#Cc1ccccc1
CAS Datenbank: 4891 · 4891-38-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye 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 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163900
risk_code: 36/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen

VerwendenMethyl phenylpropiolate may be used in the synthesis of:bicyclohexadienescis-methyl cinnamate(E)-alkyl 3-(dialkoxyphosphoryl)-3-phenylacrylate derivatives