2,4,6-Tri-t-butyl-1-bromobenzene

HCID 138089CAS 3975-77-7

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Grundinformationen

Standard-SMILES: CC(C)(C)c1cc(C(C)(C)C)c(Br)c(C(C)(C)C)c1
InChIKey: JOKZWHPYNRDCOA-UHFFFAOYSA-N
Summenformel: C18H29Br
Durchschnittliche Molmasse: 325,3 g/mol
Monoisotopische Masse: 324,14526

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Tri-t-butyl-1-bromobenzene
IUPAC: 2-bromo-1,3,5-tritert-butylbenzene
Englischer Name: 1-BROMO-2,4,6-TRI-TERT-BUTYLBENZENE
Summenformel: C18H29Br
Molmasse: 325.33

Namen und Synonyme

3975-77-71-Bromo-2,4,6-tri-tert-butylbenzene2,4,6-Tri-t-butyl-1-bromobenzeneDTXSID20192835NSC 133894RefChem:442856DTXCID60115326627-406-6InChI=1/C18H29Br/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,1-9H2-Bromo-1,3,5-tri-tert-butylbenzene2,4,6-Tri-tert-butylbromobenzene2-bromo-1,3,5-tritert-butylbenzene

Weitere Namen anzeigen

2,4,6-Tri-tert-butylphenyl bromideBromo(1,3,5-tris-tert-butyl)benzeneBromobenzene, 2,4,6-tri-tert-butyl-1-BroMo-2,4,6-tri-tert-butylbenzene 97%1-BROMO-2,4,6-TRI-TERT-BUTYLBENZENE 97+%

MFCD00191861SCHEMBL1981462-bromo-1,3,5-tri-tert-butyl-benzeneNSC133894Maybridge1_002617DivK1c_001369Benzene, 2-bromo-1,3,5-tris(1,1-dimethylethyl)-HMS548O21

Datenbank-Bezeichner

CAS: 3975-77-7
PubChem CID: 138089
DTXSID: DTXSID20192835
EC Number: 627-406-6
Nikkaji: J46.290J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 7,6
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 3
Schwere Atome: 19
Formalladung: 0
Komplexität: 273

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-173 °C (lit.)
Siedepunkt: 299.7 · 299.7±9.0 °C(Predicted)
Dichte: 1.064 · 1.064±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
BRN: 1913257 · 1913257
InChI: InChI=1S/C18H29Br/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKey: JOKZWHPYNRDCOA-UHFFFAOYSA-N
SMILES: C1(C(C)(C)C)=CC(C(C)(C)C)=CC(C(C)(C)C)=C1Br

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Bromo-2,4,6-tri-tert-butylbenzene was used in the synthesis of bulky biarylphosphine ligand. This ligand was reported to participate in the Pd-catalyzed C-O cross-coupling of a wide range of aryl halides and phenols under milder conditions. It was used to investigate the effect on oligomerization of increased steric bulk in dimethylindium(III) chalcogenolates. It may be used to form α,α-dimethyl-β-phenyl hydrostyrene by reacting with phenylboronic acid.