2-Ethynylbenzaldehyde

HCID 640368CAS 38846-64-9

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Grundinformationen

Standard-SMILES: C#Cc1ccccc1C=O
InChIKey: ZEDSAJWVTKUHHK-UHFFFAOYSA-N
Summenformel: C9H6O
Durchschnittliche Molmasse: 130,14 g/mol
Monoisotopische Masse: 130,04186481

Namen und Bezeichner

Bevorzugter Name: 2-Ethynylbenzaldehyde
IUPAC: 2-ethynylbenzaldehyde
Englischer Name: 2-Ethynylbenzaldehyde
Summenformel: C9H6O
Molmasse: 130.14

Namen und Synonyme

2-ethynylbenzaldehyde38846-64-9DTXSID90348726ortho-ethynylbenzaldehydeRefChem:87029DTXCID80299798627-720-3benzaldehyde, 2-ethynyl-MFCD040399852-ethynyl-benzaldehydeethynyl benzaldehyde2-Ethynylbenzaldehyde, 97%

Weitere Namen anzeigen

2-ETHYLNYLBENZALDEHYDE2-Formylphenylacetylene2-Ethynylbenzaldehyde97%2-Ethynylbenzaldehyde 97%2-ETHYLNYLBENZALDEHYDE, 97%Benzaldehyde, 2-ethynyl- (9CI)

SCHEMBL711033AKOS005254645CS-W005336PS-3046SY101505E1420Benzaldehyde,2-ethynyl-CHEMBL232450

Datenbank-Bezeichner

CAS: 38846-64-9
PubChem CID: 640368
DTXSID: DTXSID90348726
ChEMBL: CHEMBL232450
EC Number: 627-720-3
Nikkaji: J882.730C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 64 · 64-67 °C (lit.)
Siedepunkt: 115 °C · 115 °C(Press: 12 Torr)
Dichte: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
Farbe: Light yellow to light brown
InChI: 1S/C9H6O/c1-2-8-5-3-4-6-9(8)7-10/h1,3-7H
InChIKey: ZEDSAJWVTKUHHK-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccccc1C#C

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 42 reports by companies from 5 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: 2912290090
risk_code: 36/37/38
hazard_code: Xi,F
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Ethynylbenzaldehyde may be used in the synthesis of the following:iodoisoquinoline-fused benzimidazoles obtained via tandem iodocyclization of 2-ethynylbenzaldehyde with o-benzenediamine and iodine in the presence of copper(I)iodideN-[(7,7a-dihydroisoquinolino[2,1-a]perimidin-13-yl)methyl]-N-isopropylpropan-2-amine obtained via a multi-step processIt may also be used in the synthesis of the following substituted 2-alkynylbenzaldehydes by Sonogashira coupling:2-[(2-bromophenyl)ethynyl]benzaldehyde2-[(2-bromo-5-fluorophenyl)ethynyl]benzaldehyde2-[(2-bromo-5-methylphenyl)ethynyl]benzaldehyde2-(phenylethynyl)benzaldehyde2-[(4-methylphenyl)ethynyl]benzaldehyde