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

HCID 70370

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Basic information

CAS: 950-59-4
Standard SMILES: CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O
InChIKey: NFVMNXZFSKGLDR-UHFFFAOYSA-N
Molecular formula: C14H22OS
Average molar mass: 238.39 g/mol
Monoisotopic mass: 238.13913632

Names & identifiers

Preferred name: 2,6-Di-tert-butyl-4-mercaptophenol
IUPAC: 2,6-ditert-butyl-4-sulfanylphenol
English name: 2,6-Di-tert-butyl-4-mercaptophenol
Molecular formula: C14H22OS
Molecular weight: 238.39

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 21.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 212

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: Dichloromethane, Diethylether, Ethyl Acetate, Hexanes
form: solid
Appearance: White to off-white 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
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

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.