Benzene, 1-iodo-4-(trifluoromethyl)- (HCID 67993)

名称と識別子

優先名称: Benzene, 1-iodo-4-(trifluoromethyl)-
IUPAC: 1-iodo-4-(trifluoromethyl)benzene
現地名: 4-ヨードベンゾトリフルオリド
英語名: 4-Iodobenzotrifluoride
分子式: C7H4F3I
分子量: 272.01

名称と別名

4-Iodobenzotrifluoride1-Iodo-4-(trifluoromethyl)benzenep-IodobenzotrifluorideBenzene, 1-iodo-4-(trifluoromethyl)-EINECS 207-234-4SKGRFPGOGCHDPC-UHFFFAOYSA-RefChem:562495InChI=1/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H455-13-04-(Trifluoromethyl)iodobenzeneMFCD00039398alpha,alpha,alpha-Trifluoro-4-iodotoluene

名称をさらに表示

4-ヨードベンゾトリフルオリド4-(トリフルオロメチル)-1-ヨードベンゼン1-(トリフルオロメチル)-4-ヨードベンゼン4-(トリフルオロメチル)フェニルヨージド4-ヨード-1-(トリフルオロメチル)ベンゼン4-トリフルオロメチル-1-ヨードベンゼン1-トリフルオロメチル-4-ヨードベンゼン1-ヨード-4-(トリフルオロメチル)ベンゼン4-ヨード-α,α,α-トリフルオロトルエン4‐ヨードベンゾトリフルオリドP-ヨードベンゾトリフルオリド4-IodobenzotrifLBUTTPARK 45\01-804-IodobenztrifluorideIodine benzotrifluorideTrifluorotoluene iodineP-IODO TRIFLUORO TOLUENE

,,-trifluoro-4-iodotoluene4-trifluoromethyl-1-iodobenzene4-(Trifluoromethyl)phenyl iodide4-Iodo-1-(trifluoromethyl)benzene4-iodobenzo trifluoridep-trifluoromethyliodobenzene4-TrifluoromethyliodobenzeneSCHEMBL1616

データベース識別子

CAS: 455-13-0
PubChem CID: 67993
DTXSID: DTXSID0060012
UNII: QM9YCH292P
EC Number: 207-234-4
Nikkaji: J196.159D

物性

構造計算による物性

XLogP: 3.6
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 124

物理化学的性質

融点: -8.33 °C · -8.33 °C (lit.)
沸点: 185 · 185-186 °C/745 mmHg (lit.)
比重(密度): 1.851 g/mL · 1.851 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.516(lit.)
闪点: 156 °F · 156 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 液体
色: 澄んだ淡い黄色～黄色または赤色
比重: 1.851 · 1.851
水溶解度: 水に不溶。
BRN: 1944013 · 1944013
InChI: 1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
InChIKey: UDHAWRUAECEBHC-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(I)cc1
CAS データベース: 455 · 455-13-0(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-iodo-4-(trifluoromethyl)-(455-13-0)
EPAの化学物質情報: 4 · 4-Iodobenzotrifluoride (455-13-0)

化学的性質

化学的特性4-Iodobenzotrifluoride is a clear red to pink liquid with has the odor of halogenated benzene, is insoluble in water, and is miscible with benzene, toluene, ethanol, ether, halogenated hydrocarbons, etc.

安全と法規制

GHS分類

GHS Classification · 4 件

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 64 reports by companies from 11 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 1760
hs_code: 29039990
risk_code: 36/37/38
安衛法: 57,57-2
消防法: 危-4-2-III
hazard_code: Xi,T
hazard_note: Toxic/Irritant
safety_code: 26-36-37/39
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-iodo-4-(trifluoromethyl)-: ACTIVE

応用分野 · 2 件

使用4-Iodobenzotrifluoride may be employed as substrate with electron-deficient aromatic ring, during Mizoroki-Heck reaction with acrylic acid, to afford 4-trifluoromethylcinnnamic acid. It undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide.

一般的な説明4-Iodobenzotrifluoride undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide. Mechanism of the copper-free Sonogashira cross-coupling reaction of 4-iodobenzotrifluoride with differently para-substituted phenylacetylenes has been investigated.

調製方法

製造方法Synthesis of 4-Iodotrifluorotoluene: Prepared by diazotization and iodination of 4-aminobenzotrifluoride or 4-Iodobenzotrifluoride is prepared by direct iodination with trifluorotoluene as raw material.