1-ブロモ-4,4,4-トリフルオロブタン

4-Bromo-1,1,1-trifluorobutane

HCID 521006

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 406-81-5
標準SMILES: FC(F)(F)CCCBr
InChIKey: DBCAQXHNJOFNGC-UHFFFAOYSA-N
分子式: C4H6BrF3
平均分子量: 190.99 g/mol
単同位体質量: 189.96049695

名称と識別子

優先名称: 4-Bromo-1,1,1-trifluorobutane
IUPAC: 4-bromo-1,1,1-trifluorobutane
現地名: 1-ブロモ-4,4,4-トリフルオロブタン
英語名: 1-BROMO-4,4,4-TRIFLUOROBUTANE
分子式: C4H6BrF3
分子量: 190.99

名称と別名

4-Bromo-1,1,1-trifluorobutane406-81-5DTXSID50334529RefChem:518792DTXCID60285619670-279-71-Bromo-4,4,4-trifluorobutane4,4,4-Trifluoro-1-bromobutaneMFCD000663354,4,4-Trifluorobutyl bromide4,4,4-trifluorobutylbromideSCHEMBL189853

名称をさらに表示

1-ブロモ-4,4,4-トリフルオロブタン4-ブロモ-1,1,1-トリフルオロブタン1-ブロモ-4,4,4-トリフルオロブタン, 98%1-Bromo-4,4,4-trifluorobutane97%Butane, 4-bromo-1,1,1-trifluoro-4-Bromo-1,1,1-trifluorobutane 97%1-Bromo-4,4,4-trifluorobutane 97%1-Bromo-4,4,4-trifluorobutane-98%

SCHEMBL5598269SCHEMBL21381342SCHEMBL284174081,1,1-trifluoro-4-bromobutane1-bromo 4,4,4-trifluoro butane4-bromo-1,1,1-trifluoro-butane4-Bromo-1,1,1-trifluorobutane #SBB091214

データベース識別子

CAS: 406-81-5
PubChem CID: 521006
DTXSID: DTXSID50334529
EC Number: 670-279-7
Nikkaji: J1.596.983K

物性

構造計算による物性

XLogP: 2.8
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 8
形式電荷: 0
複雑度: 58.8

物理化学的性質

沸点: 103 °C · 103 °C
比重(密度): 1.555 · 1.555
屈折率: 1.382 · 1.382
闪点: 103 · 103-105°C
貯蔵温度: 2 · 2-8°C
外見: liquid
色: Clear
水溶解度: 水には混和しません。
BRN: 1736058 · 1736058
InChI: InChI=1S/C4H6BrF3/c5-3-1-2-4(6,7)8/h1-3H2
InChIKey: DBCAQXHNJOFNGC-UHFFFAOYSA-N
SMILES: C(F)(F)(F)CCCBr
CAS データベース: 406 · 406-81-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (25%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (25%)

安全データ

wgk: WGK 3
ridadr: 1993
hs_code: 2903793090
risk_code: 11-36/37/38-36-25
hazard_code: Xi,T
safety_code: 16-26-36-45
hazard_class: IRRITANT
packing_group: II
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

説明1-Bromo-4,4,4-trifluorobutane is a chemical compound that is used in the treatment of tumors. It is effective as a radiosensitizer and can be used to treat cancerous tumors. It also has been shown to bind to copper, which may lead to potential uses in polymer synthesis. The binding affinity of 1-bromo-4,4,4-trifluorobutane with copper is powerful and forms stable complexes with the metal. This chemical can be synthesized by reacting 1-bromoethanol with 3 equivalents of TFAA and one equivalent of CuCl2 at room temperature in THF.

使用1-Bromo-4,4,4-trifluorobutane is used as pharmaceutical intermediate.