Methyl 4-ethynylbenzoate

Methyl p-ethynylbenzoate · DK7409 · EOS-62181 · Methyl-4-Ethylnylbenzoate · 4-Benzoic acid methyl ester · Methyl 4-ethynylbenzoate 95% · p-Ethynylbenzoic acid methyl ester · 4-(Methoxycarbonyl)phenylacetylene

https://huagongshe.com/de/chemical/640163

Molekülstruktur von Methyl 4-ethynylbenzoate

Identifikatoren & physikalische Daten

CAS No.	3034-86-4
Summenformel	C10H8O2
Durchschnittliche Molmasse	160,17 g/mol
Monoisotopische Masse	160,0524295 g/mol
SMILES	C#Cc1ccc(C(=O)OC)cc1
InChIKey	JPGRSTBIEYGVNO-UHFFFAOYSA-N
PubChem CID	640163
EC No.	663-258-9
DTXSID	DTXSID30348700

Chemische & physikalische Eigenschaften

XLogP	2,6
Polarare Oberfläche (TPSA)	26,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	3
Schwere Atome	12
Formalladung	0
Komplexität	203
Schmelzpunkt	103-105℃
Siedepunkt	239.4±23.0 °C(Predicted)
Dichte	1.11±0.1 g/cm3(Predicted)
Lagerbedingungen	2-8°C
Aggregatzustand	powder to crystal
Farbe	White to Orange to Green
Löslichkeit	Sparingly soluble in water (0.16 g/L at 25°C).
InChI	InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChIKey	JPGRSTBIEYGVNO-UHFFFAOYSA-N
SMILES	C(OC)(=O)C1=CC=C(C#C)C=C1

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)	3
Zollcode	2916399090
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	22-26-36
Gefahrenklasse	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

Methyl 4-ethynylbenzoate is used as pharmaceutical intermediate.