4,5-Diphenyl-4-oxazolin-2-thion

4,5-Diphenyl-4-oxazoline-2-thione

HCID 853676

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Grundinformationen

CAS: 6670-13-9
Standard-SMILES: S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: NYQSTRUSYDZNHC-UHFFFAOYSA-N
Summenformel: C15H11NOS
Durchschnittliche Molmasse: 253,32 g/mol
Monoisotopische Masse: 253,05613497

Überblick

4,5-diphenyl-1,3-oxazole-2-thiol is a member of 1,3-oxazoles.

Namen und Bezeichner

Bevorzugter Name: 4,5-Diphenyl-4-oxazoline-2-thione
IUPAC: 4,5-diphenyl-3H-1,3-oxazole-2-thione
Lokaler Name: 4,5-Diphenyl-4-oxazolin-2-thion
Englischer Name: 4,5-Diphenyl-2-mercaptooxazole
Summenformel: C15H11NOS
Molmasse: 253.32

Namen und Synonyme

6670-13-94,5-Diphenyl-4-oxazoline-2-thioneEINECS 229-707-4DTXSID90216850RefChem:507872DTXCID20139341229-707-44,5-Diphenyloxazole-2(3H)-thione4,5-diphenyl-1,3-oxazole-2-thiol4,5-Diphenyl-2-mercaptooxazole4,5-Diphenyl-2-oxazolethiol4,5-Diphenyl-1,3-oxazole-2(3H)-thione

Weitere Namen anzeigen

TIMTEC-BB SBB007600LABOTEST-BB LT001545724,5-DIPHENYL-OXAZOL-2-THIOL4,5-diphenylazole-2(3H)thione2 MERCAPTO-4,5-DIPHENYLOXAZOLE4,5-Diphenyl-2-oxazolethiol>4,5-Diphenyl-2-mercaptooxazole4,5-Diphenyl-2-oxazolethiol 98%

4,5-diphenyl-2,3-dihydro-1,3-oxazole-2-thione4,5-diphenyl-3H-1,3-oxazole-2-thione4,5-diphenyloxazole-2-thioldiphenyl-1,3-oxazole-2-thiolMFCD001736602-mercapto-4,5-diphenyl-oxazole4,5-Diphenyl-2-oxazolethiol, 98%CCG-46801

Datenbank-Bezeichner

CAS: 6670-13-9
PubChem CID: 853676
DTXSID: DTXSID90216850
ChEBI: CHEBI:228551
EC Number: 229-707-4
Nikkaji: J126.329C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 53,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 352

Physikochemische Eigenschaften

Schmelzpunkt: 254 · 254-257 °C(lit.)
Siedepunkt: 390.6 · 390.6±52.0 °C(Predicted)
Dichte: 1.1949 · 1.1949 (rough estimate)
Brechungsindex: 1.75 · 1.7500 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 8.15 · 8.15±0.60(Predicted)
Farbe: White to Light yellow
InChI: 1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18)
InChIKey: NYQSTRUSYDZNHC-UHFFFAOYSA-N
SMILES: Sc1nc(-c2ccccc2)c(o1)-c3ccccc3
CAS Datenbank: 6670 · 6670-13-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.