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

이름 및 식별자

우선 이름: 4-Bromo-2,6-di-tert-butylphenol
IUPAC: 4-bromo-2,6-ditert-butylphenol
영어명: 4-Bromo-2,6-di-tert-butylphenol
분자식: C14H21BrO
분자량: 285.22

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5.6
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 212

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 78 · 78-83 °C (dec.)(lit.)
끓는 점: 128 °C · 128 °C / 4mmHg
밀도: 1.2457 · 1.2457 (rough estimate)
굴절률: 1.513 · 1.5130 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 11.23 · 11.23±0.40(Predicted)
색상: 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

화학적 성질

yellow to brown crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29081990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
기존화학 물질: KE-09972
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-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.

일반 설명4-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.