Triphenylmethanthiol

Benzenemethanethiol, alpha,alpha-diphenyl-

HCID 77281CAS 3695-77-0

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Grundinformationen

Standard-SMILES: SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: JQZIKLPHXXBMCA-UHFFFAOYSA-N
Summenformel: C19H16S
Durchschnittliche Molmasse: 276,4 g/mol
Monoisotopische Masse: 276,09727151

Namen und Bezeichner

Bevorzugter Name: Benzenemethanethiol, alpha,alpha-diphenyl-
IUPAC: triphenylmethanethiol
Lokaler Name: Triphenylmethanthiol
Englischer Name: Triphenylmethanethiol
Summenformel: C19H16S
Molmasse: 276.4

Namen und Synonyme

TriphenylmethanethiolTriphenylmethyl mercaptan3695-77-0TritylthiolTrityl mercaptanMethanethiol, triphenyl-Triphenylmethylmercaptanalpha,alpha-DiphenylbenzenemethanethiolT7AQN86QSJEINECS 223-020-3HydrotriphenylsulfurNSC 22520

Weitere Namen anzeigen

TIMTEC-BB SBB007907trityl hydrosulphideTriphenylmethanthioltriphenyl-methanethioTriphenymethyl mercaptan

Benzenemethanethiol, .alpha.,.alpha.-diphenyl-BRN 2113168Benzenemethanethiol, alpha,alpha-diphenyl-AI3-51275NSC-22520DTXSID10631424-06-00-05049 (Beilstein Handbook Reference)RefChem:563476

Datenbank-Bezeichner

CAS: 3695-77-0
PubChem CID: 77281
DTXSID: DTXSID1063142
ChEMBL: CHEMBL402454
UNII: T7AQN86QSJ
EC Number: 223-020-3
Nikkaji: J53.693H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,7
Polarare Oberfläche (TPSA): 1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 235

Physikochemische Eigenschaften

Schmelzpunkt: 104 · 104-106 °C (lit.)
Siedepunkt: 379.3 °C · 379.3°C (rough estimate)
Dichte: 1.1716 · 1.1716 (rough estimate)
Brechungsindex: 1.617 · 1.6170 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Powder
pka: 8.87 · 8.87±0.10(Predicted)
Farbe: Cream to pale yellow
Wasserlöslichkeit: It is insoluble in water.
BRN: 2113168 · 2113168
InChI: InChI=1S/C19H16S/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
InChIKey: JQZIKLPHXXBMCA-UHFFFAOYSA-N
SMILES: C(S)(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
CAS Datenbank: 3695 · 3695-77-0(CAS DataBase Reference)
EPA chemische Informationen: Benzenemethanethiol, .alpha.,.alpha.-diphenyl- (3695-77-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (10.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 17-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21135

Hazard Classes and CategoriesSkin Irrit. 2 (10.9%)

Sicherheitsdaten

F: 10-13
wgk: 3
tsca: TSCA listed
ridadr: UN 3335
hs_code: 29309090
RTECS-Nr.: PB5335000
risk_code: 20
hazard_code: Xn
safety_code: 23
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenemethanethiol, .alpha.,.alpha.-diphenyl-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenTriphenylmethyl mercaptan, is used as a reagent used for the introduction of thiol group. Triphenylmethanethiol is a reagent used for the mild introduction of the mercapto functionality. It is also used as a pharmaceutical intermediate; Chemical synthesis.