2,3,5,6-テトラフルオロ-4-(トリフルオロメチル)ベンジルブロミド

4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide

HCID 127137

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 76437-40-6
標準SMILES: Fc1c(F)c(C(F)(F)F)c(F)c(F)c1CBr
InChIKey: WKPYRDRWTNJBQI-UHFFFAOYSA-N
分子式: C8H2BrF7
平均分子量: 310.99 g/mol
単同位体質量: 309.92281

名称と識別子

優先名称: 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide
IUPAC: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
現地名: 2,3,5,6-テトラフルオロ-4-(トリフルオロメチル)ベンジルブロミド
英語名: 2,3,5,6-TETRAFLUORO-4-(TRIFLUOROMETHYL)BENZYL BROMIDE
分子式: C8H2BrF7
分子量: 310.99

名称と別名

76437-40-6TTBB4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromideDTXSID80227253Benzene, 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)-RefChem:517105DTXCID801497441-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide4-(bromomethyl)-2,3,5,6-tetrafluoro-benzotrifluoride2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzylbromideMFCD00191855

名称をさらに表示

2,3,5,6-テトラフルオロ-4-(トリフルオロメチル)ベンジルブロミド4-(ブロモメチル)-2,3,5,6-テトラフルオロベンゾトリフルオリド4-(トリフルオロメチル)テトラフルオロベンジルブロミド(4-BROMOMETHYL)HEPTAFLUOROTOLUENE1-(bromomethyl)tetrafluoro-4-(trifluoromethyl)benzene1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene, 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide

4-(Trifluoromethyl)tetrafluorobenzyl bromideSCHEMBL2961396AKOS015889097BS-42258H20486F0103492,3,5,6-tetrafluoro-4-trifloromethylbenzyl bromide2,3,5,6-tetrafluoro-4-trifluoromethylbenzyl bromide

データベース識別子

CAS: 76437-40-6
PubChem CID: 127137
DTXSID: DTXSID80227253
EC Number: 624-630-6

物性

構造計算による物性

XLogP: 3.8
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 227

物理化学的性質

沸点: 190 · 190.0±35.0 °C(Predicted)
比重(密度): 1.864 g/mL · 1.864 g/mL at 25 °C (lit.)
蒸気圧: 0.38 psi · 0.38 psi ( 20 °C)
屈折率: 20 · n20/D 1.448(lit.)
闪点: 210 °F · 210 °F
外見: liquid
色: Clear
BRN: 8423469 · 8423469
InChI: InChI=1S/C8H2BrF7/c9-1-2-4(10)6(12)3(8(14,15)16)7(13)5(2)11/h1H2
InChIKey: WKPYRDRWTNJBQI-UHFFFAOYSA-N
SMILES: C1(CBr)=C(F)C(F)=C(C(F)(F)F)C(F)=C1F

安全と法規制

安全データ

F: 19
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29039990
risk_code: 34
hazard_code: C,Xi
hazard_note: Harmful/Lachrymatory
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide, TTBB) may be employed as an alternate of pentafluorobenzyl bromide (PFBB) in electrophoric derivatization reactions prior to detection during gas chromatography-electron-capture negative ion mass spectrometry (GC-ECNI-MS). TTBB may be employed as derivatization reagent for the characterization and quantitation of DNA and hemoglobin adducts.

一般的な説明2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide) has been reported to be prepared in one step from α,α,α2,3,5,6-heptafluoro-p-xylene.