CAS 1139-52-2 4-Bromo-2,6-di-tert-butylphenol (HCID 70829)

Names & identifiers

Preferred name: 4-Bromo-2,6-di-tert-butylphenol
IUPAC: 4-bromo-2,6-ditert-butylphenol
English name: 4-Bromo-2,6-di-tert-butylphenol
Molecular formula: C14H21BrO
Molecular weight: 285.22

Names & synonyms

4-Bromo-2,6-di-tert-butylphenol1139-52-2Phenol, 4-bromo-2,6-bis(1,1-dimethylethyl)-4-BROMO-2,6-DI-T-BUTYLPHENOLPhenol, 4-bromo-2,6-di-tert-butyl-EINECS 214-521-8DTXSID701506075-BROMO,1,3-DITERT.BUTYL,2-HYDROXY-BENZENENSC 984062,6-Bis(1,1-dimethylethyl)-4-bromophenolRefChem:98032DTXCID9073098

Show more names

Probucol ImpurityProbucol Impurity 224-BROMO-2,6-DI-TERT-PHENOL4-Bromo-2,6-di-tert-butylphenol 98%4-Bromo-2,6-di-tert-butylphenol,98%4-Bromo-2,6-di-tert-butylphenol >

214-521-8InChI=1/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6HSSQQUEKFNSJLKX-UHFFFAOYSA-N2,6-Di-tert-butyl-4-bromophenol4-bromo-2,6-ditert-butylphenolMFCD000515982,6-bis(tert-butyl)-4-bromophenol4-bromo-2,6-ditertbutylphenol

Database identifiers

CAS: 1139-52-2
PubChem CID: 70829
DTXSID: DTXSID70150607
ChEMBL: CHEMBL389620
EC Number: 214-521-8
Nikkaji: J203.393C

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 212

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 78 · 78-83 °C (dec.)(lit.)
Boiling point: 128 °C · 128 °C / 4mmHg
Density: 1.2457 · 1.2457 (rough estimate)
refractive index: 1.513 · 1.5130 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 11.23 · 11.23±0.40(Predicted)
color: White to Orange to Green
BRN: 2051052 · 2051052
InChI: 1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChIKey: SSQQUEKFNSJLKX-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(Br)cc(c1O)C(C)(C)C
CAS DataBase Reference: 1139 · 1139-52-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29081990 · 29081990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29081990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses4-Bromo-2,6-di-tert-butylphenol may be used in the following studies:As a terminating comonomer phenol in the phase transfer catalyzed (PTC) polymerization of 4-bromo-2,6-dimethylphenol.Synthesis of 1,1-[1,10-decanediylbis(oxy)]bis[(2,6-ditertbutyl-4-bromo)benzene], a monomer, which forms poly(p-phenylenevinylene) derivatives by reaction with 1,10-dibromodecane.As a reactant in the synthesis of 2,6-di-tert-butyl-phenolnorbornene (NArOH), a norbornene comonomer bearing an antioxidant hindered phenol.As a catalyst with methyl aluminium to form methylaluminum bis(4-bromo-2,6-di-tert-butylphenoxide) (MABR) which may be utilized for the transformation of various epoxides to carbonyl compounds.

General Description4-Bromo-2,6-di-tert-butylphenol is a 4-substituted-2,6-di-tert-butylphenol. It is synthesized by the bromination of 2,6-di-tert-butylphenol. The structure was confirmed by 1H NMR. Its photolysis reaction in benzene solution has been investigated. The photochemical reaction of 4-bromo-2,6-di-tert-butylphenol single crystals doped with 2,6-di-tert-butyl-p-quinone has been studied by EPR spectroscopy.