CAS 22445-41-6 1-Iodo-3,5-dimethylbenzene (HCID 140924)

名称と識別子

優先名称: 1-Iodo-3,5-dimethylbenzene
IUPAC: 1-iodo-3,5-dimethylbenzene
現地名: 5-ヨード-m-キシレン (安定剤：銅片)
英語名: 1-Iodo-3,5-dimethylbenzene
分子式: C8H9I
分子量: 232.06

名称と別名

1-Iodo-3,5-dimethylbenzeneRefChem:56249222445-41-65-Iodo-m-xylene1,3-dimethyl-5-iodobenzene3,5-DimethyliodobenzeneBenzene, 1-iodo-3,5-dimethyl-MFCD000606591-iodo-3,5-dimethyl-benzene1-Iodo-3,5-dimethylbenzene #STR09819AKOS005145655

名称をさらに表示

5-ヨード-m-キシレン (安定剤：銅片)5-ヨード-M-キシレン1-ヨード-3,5-ジメチルベンゼン3,5-ジメチルヨードベンゼン5‐ヨード‐M‐キシレン1,3-ジメチル-5-ヨードベンゼン3,5-ジメチルヨードベンゼン, 97%5-Iodo-m-xylene,99%1-Iodo-3,5-dimethyL3,5-Dinethyliodobenzene3,5-dimethylphenyl iodide5-Iodo-M-xylene, 99% 25ML3,5-diMethyl-1-iodobenzene

CS-W014173I0548EN300-349358AMY6055-Iodo-meta-xyleneFT-0620516A816213SCHEMBL79108

データベース識別子

CAS: 22445-41-6
PubChem CID: 140924
DTXSID: DTXSID90176985
EC Number: 629-121-2
Nikkaji: J903.458G

物性

構造計算による物性

XLogP: 3.7
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: 0
重原子数: 9
形式電荷: 0
複雑度: 80

実験および物理化学的性質

Kovats Retention Index1231.2

物理化学的性質

融点: -2.9 °C · -2.9°C (estimate)
沸点: 92 · 92-94 °C3 mm Hg(lit.)
比重(密度): 1.608 g/mL · 1.608 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.594(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 難溶 (0.014 g/L) (25°C), Calc.
外見: 液体
比重: 1.608 · 1.608
色: クリアライトイエロー
BRN: 2039353 · 2039353
InChI: 1S/C8H9I/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
InChIKey: ZLMKEENUYIUKKC-UHFFFAOYSA-N
SMILES: Cc1cc(C)cc(I)c1
CAS データベース: 22445 · 22445-41-6(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-iodo-3,5-dimethyl-(22445-41-6)

化学的性質

化学的特性clear light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96%): 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 50 reports by companies from 10 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 (98%)；Eye Irrit. 2 (98%)；STOT SE 3 (96%)

安全データ

wgk: 3
hs_code: 29039990
risk_code: 36/37/38
安衛法: 57,57-2
消防法: 危-4-3-III
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-36-37/39
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

応用分野 · 3 件

用途有機合成原料。

使用1-Iodo-3,5-dimethylbenzene (5-iodo-m-xylene) is suitable for use in the synthesis of N-(3,5-xylyl)-N-ethyl aniline, an aryl amine, It is also used in the following studies; α-Arylation of ketones, Copper-catalyzed N-arylation of imidazoles, Cyanation of 5-iodo-m-xylene to form 3,5-dimethylbenzonitrile, synthesis of 1,3-Dimethyl-5-phenoxybenzene by nano-CuFe2O4 catalyzed C-O cross-coupling with phenol, CuBr-catalyzed amination of 1-iodo-3,5-dimethylbenzene to form N-Allyl-3,5-dimethylbenzenamine, copper-catalyzed C-S bond-formation between 5-iodo-m-xylene and thiophenol. It is also employed as a starting material in the synthesis of biphenyl-3,3,5,5-tetracarboxylic acid, radical bromination of 5-iodo-m-xylene by N-bromosuccinimide to form 1,3-bis(bromomethyl)-5-iodobenzene.

一般的な説明1-Iodo-3,5-dimethylbenzene (5-Iodo-m-xylene) is an aryl halide. It can be obtained from 5-bromo-m-xylene, via copper-catalyzed halogen exchange reaction, in the presence of NaI or KI in n-BuOH or DMF (solvents). It undergoes reaction with phenol in the presence of CuFe2O4 nano powder as a recyclable catalyst to afford 1,3-dimethyl-5-phenoxybenzene.