1,4-Benzenedithiol

HCID 4691729

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Grundinformationen

CAS: 624-39-5
Standard-SMILES: Sc1ccc(S)cc1
InChIKey: WYLQRHZSKIDFEP-UHFFFAOYSA-N
Summenformel: C6H6S2
Durchschnittliche Molmasse: 142,2 g/mol
Monoisotopische Masse: 141,99109254

Namen und Bezeichner

Bevorzugter Name: 1,4-Benzenedithiol
IUPAC: benzene-1,4-dithiol
Englischer Name: 1,4-BENZENEDITHIOL
Summenformel: C6H6S2
Molmasse: 142.24

Namen und Synonyme

1,4-Benzenedithiol624-39-5DTXSID80405615RefChem:73100DTXCID50356468677-344-9benzene-1,4-dithiolDithiohydroquinoneMFCD001425414-mercaptothiophenolC6H6S2SCHEMBL64710

Weitere Namen anzeigen

P-BDTp-Benzenedithiol1,4-phenyldithiol1,4-dimercaptobenzene1,4-Benzenedithiol >1,4-Benzenedithiol,95%

GEO-04155AKOS005207204MS-20722B1505CS-0100444AMY223551,4-Benzenendithiol1,4-benzene dithiol

Datenbank-Bezeichner

CAS: 624-39-5
PubChem CID: 4691729
DTXSID: DTXSID80405615
EC Number: 677-344-9
Nikkaji: J6.850K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 54

Physikochemische Eigenschaften

Schmelzpunkt: 90 °C · 90°C
Siedepunkt: 243.3 · 243.3±23.0 °C(Predicted)
Dichte: 1.24 · 1.240±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 5.92 · 5.92±0.10(Predicted)
Aggregatzustand: powder or crystals
Farbe: White to Orange to Green
Wasserlöslichkeit: Soluble in water.
BRN: 1680022 · 1680022
InChI: InChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChIKey: WYLQRHZSKIDFEP-UHFFFAOYSA-N
SMILES: C1(S)=CC=C(S)C=C1
CAS Datenbank: 624 · 624-39-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (80%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (20%)；Acute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 2930.90.2900
risk_code: 20/21/22-36/37/38
safety_code: 26-36/37/39
hazard_class: 9
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1,4-Benzenedithiol is used in single molecule junctions in electronic devices. It is also used to treat silver nano particles and in the preparation of gold electrodes. It finds an application in nanomaterial synthesis and in self-assembled monolayer.