2-ブロモ-1,3,5-トリ-tert-ブチルベンゼン

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

HCID 138089CAS 3975-77-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)c1cc(C(C)(C)C)c(Br)c(C(C)(C)C)c1
InChIKey: JOKZWHPYNRDCOA-UHFFFAOYSA-N
分子式: C18H29Br
平均分子量: 325.3 g/mol
単同位体質量: 324.14526

名称と識別子

優先名称: 2,4,6-Tri-t-butyl-1-bromobenzene
IUPAC: 2-bromo-1,3,5-tritert-butylbenzene
現地名: 2-ブロモ-1,3,5-トリ-tert-ブチルベンゼン
英語名: 1-BROMO-2,4,6-TRI-TERT-BUTYLBENZENE
分子式: C18H29Br
分子量: 325.33

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 7.6
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 3
重原子数: 19
形式電荷: 0
複雑度: 273

物理化学的性質

融点: 168 · 168-173 °C (lit.)
沸点: 299.7 · 299.7±9.0 °C(Predicted)
比重(密度): 1.064 · 1.064±0.06 g/cm3(Predicted)
貯蔵温度: 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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用1-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.

一般的な説明1-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.