3,5-bis-tert-butylsalicylsure

3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid

HCID 88208CAS 19715-19-6

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Grundinformationen

Standard-SMILES: CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1
InChIKey: ZWQBZEFLFSFEOS-UHFFFAOYSA-N
Summenformel: C15H22O3
Durchschnittliche Molmasse: 250,33 g/mol
Monoisotopische Masse: 250,15689456

Überblick

structure given in first source; RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid
IUPAC: 3,5-ditert-butyl-2-hydroxybenzoic acid
Lokaler Name: 3,5-bis-tert-butylsalicylsure
Englischer Name: 3,5-Bis-tert-butylsalicylic acid
Summenformel: C15H22O3
Molmasse: 250.33

Namen und Synonyme

19715-19-63,5-Bis-tert-butylsalicylic acid3,5-Di-tert-butylsalicylic acid3,5-bis(1,1-dimethylethyl)-2-hydroxybenzoic acid3PJC5F5D4TDTXSID2066519RefChem:4865903,5-DTBSADTXCID9036143243-246-63,5-Di-tert-butyl-2-hydroxybenzoic AcidBenzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-

Weitere Namen anzeigen

DTBS3,5-Di-Tert-ButylRARECHEM AL BE 04413,5-Bis-tert-butylsadibutylsalicylicacid3,5-DibutylsalicylicacidDi-tert-butylsalicylic acid

MFCD000590583,5-Ditertbutyl salicylic acid3,5-ditert-butyl-2-hydroxybenzoic acidCS-0154923Benzoic acid, 3,5-bis(1,1-dimethylethyl)hydroxy-3,5-di-t-butylsalicylic acid3,5-Bis-tert-butylsalicylicacid3,5-tert-Dibutyl salicylic acid

Datenbank-Bezeichner

CAS: 19715-19-6
PubChem CID: 88208
DTXSID: DTXSID2066519
UNII: 3PJC5F5D4T
EC Number: 243-246-6
Nikkaji: J71.708H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,6
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 309

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 157 · 157-162 °C (lit.)
Siedepunkt: 335.6 · 335.6±42.0 °C(Predicted)
Dichte: 1.07 · 1.070±0.06 g/cm3(Predicted)
Flammpunkt: 179 °C · 179 °C
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Powder
pka: 3.34 · 3.34±0.14(Predicted)
Farbe: Off-white to beige
InChI: InChI=1S/C15H22O3/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
InChIKey: ZWQBZEFLFSFEOS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1O
CAS Datenbank: 19715 · 19715-19-6(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy- (19715-19-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (97.6%)

Acute toxicity (Oral) - Category 4

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden3,5-Di-tert-butylsalicylic acid was used to study long wavelength fluorescence emission of 3,5-Di-tert-butylsalicylic acid in a variety of organic solvents. It was also used to catalyze the reaction between aldehydes and silyl ketene acetals.