Grundinformationen
- Standard-SMILES
C#Cc1cccc(C#C)c1- InChIKey
PNXLPYYXCOXPBM-UHFFFAOYSA-N- Summenformel
- C10H6
- Durchschnittliche Molmasse
- 126,15 g/mol
- Monoisotopische Masse
- 126,04695019
Namen und Bezeichner
- Bevorzugter Name
- Benzene, 1,3-diethynyl-
- IUPAC
- 1,3-diethynylbenzene
- Englischer Name
- 1,3-DIETHYNYLBENZENE
- Summenformel
- C10H6
- Molmasse
- 126.15
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1785-61-1- PubChem CID
- 123130
- DTXSID
DTXSID20170491- ChEMBL
CHEMBL449036- EC Number
- 628-564-9
- Nikkaji
- J80.318I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 173
Physikochemische Eigenschaften
- Schmelzpunkt
- -3 °C · -3°C
- Siedepunkt
- 188 · 188-189 °C (lit.)
- Dichte
- 0.949 g/mL · 0.949 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.5820(lit.)
- Flammpunkt
- 165 °F · 165 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly)
- Aggregatzustand
- Oil
- Farbe
- Clear Colourless
- InChI
- InChI=1S/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H
- InChIKey
- PNXLPYYXCOXPBM-UHFFFAOYSA-N
- SMILES
- C1(C#C)=CC=CC(C#C)=C1
- CAS Datenbank
- 1785 · 1785-61-1(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 97.5% (39 of 40) of all reports.
Not Classified;Reported as not meeting GHS hazard criteria by 39 of 40 companies (only 2.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 39 of 40 reports by companies.;There is 1 notification provided by 1 of 40 reports by companies with hazard statement code(s).;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
Sicherheitsdaten
- wgk
- 3
- ridadr
- 3295
- hs_code
- 29029090
- risk_code
- 36/37/38-23/24/25-11
- hazard_code
- F,T
- safety_code
- 22-24/25-36/37/39-15-3/7/9
- hazard_class
- 3
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Anwendungen
Verwenden1,3-Diethynylbenzene may be used to synthesize mono- and di- 1,4-substituted-1,2,3-triazole ligands, which have the property to self-assemble into metallo-cyclic structures in the presence of silver ions.
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