1-Ethynyl-4-methoxybenzene

HCID 251020CAS 768-60-5

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Grundinformationen

Standard-SMILES: C#Cc1ccc(OC)cc1
InChIKey: KBIAVTUACPKPFJ-UHFFFAOYSA-N
Summenformel: C9H8O
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,05751488

Überblick

1-Eth-1-ynyl-4-methoxybenzene is a member of methoxybenzenes.

Namen und Bezeichner

Bevorzugter Name: 1-Ethynyl-4-methoxybenzene
IUPAC: 1-ethynyl-4-methoxybenzene
Englischer Name: 4-Ethynylanisole
Summenformel: C9H8O
Molmasse: 132.16

Namen und Synonyme

768-60-51-Ethynyl-4-methoxybenzeneBenzene, 1-ethynyl-4-methoxy-RefChem:432719640-179-8InChI=1/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H4-Ethynylanisole4-Methoxyphenylacetylenep-ethynylanisole4'-Methoxyphenyl acetylene1-ethynyl-4-methoxy-benzeneMFCD00168815

Weitere Namen anzeigen

NSC 71091Anisylacetylene4-Ethynylanisode4-Ethynylanisole>4-Ethynylanisole,97%4-Ethynylanisole 97%

4-ethynyl anisolep-Methoxyphenylethyne4-methoxyphenylethynep-methoxyphenylacetylene4-methoxy-phenylacetylene4-ethynyl-1-methoxybenzene1-Ethynyl-4-methoxybenzene #1-eth-1-ynyl-4-methoxybenzene

Datenbank-Bezeichner

CAS: 768-60-5
PubChem CID: 251020
DTXSID: DTXSID20290800
ChEMBL: CHEMBL232552
ChEBI: CHEBI:194788
EC Number: 640-179-8
Nikkaji: J401.609B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 9,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 134

Physikochemische Eigenschaften

Schmelzpunkt: 28 · 28-29 °C (lit.)
Siedepunkt: 87 · 87-91 °C/11 mmHg (lit.)
Dichte: 1.019 g/mL · 1.019 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.563(lit.)
Flammpunkt: 180 °F · 180 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Acetontrile (Slightly), Chloroform (Slightly)
Aggregatzustand: Liquid or Low Melting Solid
Farbe: Clear colorless to deep yellow or brown
Wasserlöslichkeit: Insoluble in water. Soluble in chloroform, acetone, dichloromethane, and methanol.
Stabilität: Light and Temperature Sensitive
InChI: 1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
InChIKey: KBIAVTUACPKPFJ-UHFFFAOYSA-N
SMILES: COc1ccc(cc1)C#C
CAS Datenbank: 768 · 768-60-5(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-CH3O-C6H4-CCH(768-60-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 4 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
ridadr: UN 1325 4.1/PG 2
hs_code: 29093090
risk_code: 22
hazard_code: Xn,F
safety_code: 24/25
packing_group: II
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Ethynylanisole was used in the synthesis of photo luminescent 1,2-dihydrophosphinines via a [4 + 2] cycloaddition. Along with an arylboronic acid and sodium azide in a copper-catalyzed, three-component synthesis of trisubstituted 1,2,4-triazoles. In a study of a gold (III)-catalyzed hydroamination of alkynes leading to N-vinylindoles3.