2,6-ジメチルベンジルクロリド

2,6-Dimethylbenzyl Chloride

HCID 221154

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基本情報

CAS: 5402-60-8
標準SMILES: Cc1cccc(C)c1CCl
InChIKey: HPVRFWQMBYLJRL-UHFFFAOYSA-N
分子式: C9H11Cl
平均分子量: 154.63 g/mol
単同位体質量: 154.05492803

名称と識別子

優先名称: 2,6-Dimethylbenzyl Chloride
IUPAC: 2-(chloromethyl)-1,3-dimethylbenzene
現地名: 2,6-ジメチルベンジルクロリド
英語名: 2,6-Dimethylbenzyl chloride
分子式: C9H11Cl
分子量: 154.64

名称と別名

2,6-Dimethylbenzyl ChlorideBenzene, 2-(chloromethyl)-1,3-dimethyl-DTXSID70277944RefChem:445716DTXCID90229102672-584-05402-60-82-(chloromethyl)-1,3-dimethylbenzene2,6-dimethylbenzylchlorideMFCD013108152-chloromethyl-1,3-dimethyl-benzene2-(chloromethyl)-1,3-dimethyl-benzene

名称をさらに表示

2,6-ジメチルベンジルクロリド1-クロロメチル-2,6-ジメチルベンゼン塩化2,6-ジメチルベンジル2-(クロロメチル)-1,3-ジメチルベンゼン2,6-DimethylbenzylChloride>D**2,6-Dimethylbenzyl chloride[(2,6-diMethylphenyl)Methyl]chloranuide2,6-Dimethylbenzyl chloride ISO 9001：2015 REACH2-(Chloromethyl)-1,3-dimethylbenzene, 2-(Chloromethyl)-m-xylene

2,6-Dimethyl benzylchloride1-Chloromethyl-2,6-dimethylbenzeneNSC51662,6-dimethyl-benzyl chlorideSCHEMBL459954SCHEMBL10987054SCHEMBL27560371NSC-5166

データベース識別子

CAS: 5402-60-8
PubChem CID: 221154
DTXSID: DTXSID70277944
EC Number: 672-584-0
Nikkaji: J31.726H

物性

構造計算による物性

XLogP: 3
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: 1
重原子数: 10
形式電荷: 0
複雑度: 90.9

物理化学的性質

融点: 33 · 33-35°C
沸点: 70 °C · 70°C 5mm
比重(密度): 1.033 · 1.033±0.06 g/cm3(Predicted)
闪点: 33 °C · 33 °C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to lump to clear liquid
色: White or Colorless to Light yellow
InChI: InChI=1S/C9H11Cl/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,6H2,1-2H3
InChIKey: HPVRFWQMBYLJRL-UHFFFAOYSA-N
SMILES: C1(C)=CC=CC(C)=C1CCl
CAS データベース: 5402 · 5402-60-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H290 (40%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzene, 2-(chloromethyl)-1,3-dimethyl-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesMet. Corr. 1 (40%)

安全データ

ridadr: 3261
hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT, LACHRYMATOR

化学と産業

応用分野 · 1 件

使用2,6-Dimethylbenzyl chloride (2,6-DMBC) can be used for spectroscopic studies. 2,6-DMBC as a precursor, with the addition of a large amount of the inert carrier gas He, can be used to generate jet-cooled 2,6-dimethylbenzyl radicals and used in their vibrational spectroscopic studies[1]. 2,6-DMBC can also be used in chemical manufacturing and as a reagent for reactions. The main chemical activity of 2,6-DMBC involves an electrophilic aromatic substitution reaction, where the chlorine atom replaces the hydrogen atom on the aromatic ring, a process that is usually accelerated by a This process is usually accelerated by a catalyst such as copper(II) chloride.