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

HCID 138089

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3975-77-7
표준 SMILES: CC(C)(C)c1cc(C(C)(C)C)c(Br)c(C(C)(C)C)c1
InChIKey: JOKZWHPYNRDCOA-UHFFFAOYSA-N
분자식: C18H29Br
평균 분자량: 325.3 g/mol
단동위원소 질량: 324.14526

이름 및 식별자

우선 이름: 2,4,6-Tri-t-butyl-1-bromobenzene
IUPAC: 2-bromo-1,3,5-tritert-butylbenzene
영어명: 1-BROMO-2,4,6-TRI-TERT-BUTYLBENZENE
분자식: C18H29Br
분자량: 325.33

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 7.6
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 273

물리화학적 성질

녹는점: 168 · 168-173 °C (lit.)
끓는 점: 299.7 · 299.7±9.0 °C(Predicted)
밀도: 1.064 · 1.064±0.06 g/cm3(Predicted)
저장 조건: 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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

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

화학 및 산업

응용 분야 · 2건

용도1-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.

일반 설명1-Bromo-2,4,6-tri-tert-butylbenzene (2,4,6-tri-tert-butylbromobenzene) is a hindered aryl bromide. 1-Bromo-2,4,6-tri-tert-butylbenzene on reaction with phenylboronic acid yields α,α-dimethyl-β-phenyl hydrostyrene.