2,6-Di-tert-butyl-4-mercaptophenol

HCID 70370CAS 950-59-4

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Grundinformationen

Standard-SMILES: CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O
InChIKey: NFVMNXZFSKGLDR-UHFFFAOYSA-N
Summenformel: C14H22OS
Durchschnittliche Molmasse: 238,39 g/mol
Monoisotopische Masse: 238,13913632

Namen und Bezeichner

Bevorzugter Name: 2,6-Di-tert-butyl-4-mercaptophenol
IUPAC: 2,6-ditert-butyl-4-sulfanylphenol
Lokaler Name: 2,6-Di-tert-butyl-4-mercaptophenol
Englischer Name: 2,6-Di-tert-butyl-4-mercaptophenol
Summenformel: C14H22OS
Molmasse: 238.39

Namen und Synonyme

2,6-Di-tert-butyl-4-mercaptophenol950-59-42,6-Di-tert-butyl-4-thiophenolEINECS 213-451-52,6-bis(1,1-dimethylethyl)-4-mercaptophenolDTXSID00241719RefChem:445268DTXCID80164210213-451-52,6-di-tert-butyl-4-sulfanylphenol2,6-ditert-butyl-4-sulfanylphenol4-mercapto-2,6-di-tert-butylphenol

Weitere Namen anzeigen

Probucol 8Warfarin-002Probucol Impurity 3Probucol Impurity 8Probucol impurity D2,6-Di-tert-butyl-4-mercatophenol

MFCD005510412,6-bis(tert-butyl)-4-sulfanylphenol2,6-Di-tert-butyl-4-mercapto-phenol2,6-Di-tert-butyl-4-thiophenol; 3,5-Di-tert-butyl-4-hydroxybenzenethiol; 3,5-Di-tert-butyl-4-hydroxythiophenol; H 327/742,6-ditert-butyl-4-sulfanyl-phenolZT9Q8D3AMBSCHEMBL224048SCHEMBL5610588

Datenbank-Bezeichner

CAS: 950-59-4
PubChem CID: 70370
DTXSID: DTXSID00241719
UNII: ZT9Q8D3AMB
EC Number: 213-451-5
Nikkaji: J2.959.727H、J298.556J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,1
Polarare Oberfläche (TPSA): 21,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 212

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

storage temp.: 2 · 2-8°C, stored under nitrogen
Löslichkeit: Dichloromethane, Diethylether, Ethyl Acetate, Hexanes
Aggregatzustand: solid
InChI: 1S/C14H22OS/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8,15-16H,1-6H3
InChIKey: NFVMNXZFSKGLDR-UHFFFAOYSA-N
SMILES: OC(C(C(C)(C)C)=CC(S)=C1)=C1C(C)(C)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

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