4-Phenylbenzene-1-thiol
Grundinformationen
- CAS
19813-90-2- Standard-SMILES
Sc1ccc(-c2ccccc2)cc1- InChIKey
KRVHFFQFZQSNLB-UHFFFAOYSA-N- Summenformel
- C12H10S
- Durchschnittliche Molmasse
- 186,27 g/mol
- Monoisotopische Masse
- 186,05032132
Namen und Bezeichner
- Bevorzugter Name
- 4-Phenylbenzene-1-thiol
- IUPAC
- 4-phenylbenzenethiol
- Englischer Name
- 4-Phenylbenzenethiol
- Summenformel
- C12H10S
- Molmasse
- 186.27
Namen und Synonyme
4-phenylbenzene-1-thiolRefChem:526402694-733-94-Phenylthiophenol19813-90-2[1,1'-Biphenyl]-4-thiolbiphenyl-4-thiol4-phenylbenzenethiol4-mercaptobiphenylP-BIPHENYLTHIOLMFCD004604154-biphenylthiol
Weitere Namen anzeigen
1,1′-Biphenyl-4-thiol4-BiphenylylthiolBiphenyl-4-thiol 97%1,1'-Biphenyl]-4-thiol[1,1'-Biphenyl]-4-thiol , 4-Phenylthiophenol
4-phenylbenzenthiol4-phenyl-thiophenol1,1'-biphenyl-4-thiolBiphenyl-4-thiol, 97%SCHEMBL944994'-mercapto-1,1'-biphenylSCHEMBL149337SCHEMBL220572
Datenbank-Bezeichner
- CAS
19813-90-2- PubChem CID
- 2760414
- DTXSID
DTXSID60375145- EC Number
- 694-733-9
- Nikkaji
- J647.152H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,1
- Polarare Oberfläche (TPSA)
- 1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 141
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical structure
Physikochemische Eigenschaften
- Schmelzpunkt
- 108 · 108-112°C
- Siedepunkt
- 314.1 · 314.1±21.0 °C(Predicted)
- Dichte
- 1.113 · 1.113±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 6.51 · 6.51±0.10(Predicted)
- Aggregatzustand
- solid
- InChI
- 1S/C12H10S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
- InChIKey
- KRVHFFQFZQSNLB-UHFFFAOYSA-N
- SMILES
- Sc1ccc(cc1)-c2ccccc2
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 22-50/53
- hazard_code
- Xn,N
- safety_code
- 60-61
- hazard_class
- 9
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Chemie und Industrie
Anwendungen
Verwenden4-Phenylbenzene-1-thiol is formed in chemical process of monolayers and multilayers of conjugated thiols, α,ω-dithiols, and thioacetyl-containing adsorbates being self-assembled. It is used as an engineered material for electron transport through thin organic films in metal-insulator-metal junction.
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