1,1'-(1,3-Butadiin-1,4-diyl)bisbenzol

1,4-Diphenyl-1,3-butadiyne

HCID 70174CAS 886-66-8

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Grundinformationen

Standard-SMILES: C(C#Cc1ccccc1)#Cc1ccccc1
InChIKey: HMQFJYLWNWIYKQ-UHFFFAOYSA-N
Summenformel: C16H10
Durchschnittliche Molmasse: 202,25 g/mol
Monoisotopische Masse: 202,07825032

Überblick

1,4-diphenylbutadiyne is a member of benzenes and an arylacetylene. It has a role as a fluorochrome.

Namen und Bezeichner

Bevorzugter Name: 1,4-Diphenyl-1,3-butadiyne
IUPAC: 4-phenylbuta-1,3-diynylbenzene
Lokaler Name: 1,1'-(1,3-Butadiin-1,4-diyl)bisbenzol
Englischer Name: 1,4-Diphenylbutadiyne
Summenformel: C16H10
Molmasse: 202.25

Namen und Synonyme

1,4-Diphenylbutadiyne886-66-8Diphenyldiacetylene1,4-Diphenyl-1,3-butadiyneDiphenyl-1,3-butadiyneBenzene, 1,1'-(1,3-butadiyne-1,4-diyl)bis-1,1'-buta-1,3-diyne-1,4-diyldibenzene84WV7G15RNCHEBI:51588NSC-529170DTXSID8061264RefChem:73342

Weitere Namen anzeigen

NSC 529170butadiyne,diphenyl-DiphenylbiacetyleneTIMTEC-BB SBB0087111,4-Diphenylsuccinyne

DTXCID90486411,4-DPB212-953-11,4-diphenylbuta-1,3-diyneDiphenylbutadiyneButadiyne, diphenyl-4-phenylbuta-1,3-diynylbenzene(4-Phenyl-1,3-butadiynyl)benzene

Datenbank-Bezeichner

CAS: 886-66-8
PubChem CID: 70174
DTXSID: DTXSID8061264
ChEBI: CHEBI:51588
UNII: 84WV7G15RN
EC Number: 212-953-1
Nikkaji: J7.157I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,2
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 289

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aromatic Hydrocarbons

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physical DescriptionWhite needles; [MSDSonline]

Physikochemische Eigenschaften

Schmelzpunkt: 86 · 86-87 °C (lit.)
Siedepunkt: 210 °C · 210 °C / 3mmHg
Dichte: 1.2615 · 1.2615 (estimate)
Brechungsindex: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
Wasserlöslichkeit: Sparingly soluble in water(5.5E-4 g/L) (25°C). Soluble in toluene almost transparency.
BRN: 1910105 · 1910105
InChI: InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H
InChIKey: HMQFJYLWNWIYKQ-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)#CC#CC1=CC=CC=C1
CAS Datenbank: 886 · 886-66-8(CAS DataBase Reference)
EPA chemische Informationen: 1 · Benzene, 1,1'-(1,3-butadiyne-1,4-diyl)bis- (886-66-8)

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryAn irritant; [MSDSonline] See Phenylacetylene.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29029090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1,1'-(1,3-butadiyne-1,4-diyl)bis-: ACTIVE

Anwendungen

Verwenden1,4-Diphenylbutadiyne was used in the preparation of 7,8-dehydropurpurin dimers via two-fold Pd-catalyzed [3+2] annulation of meso-bromoporphyrin.