CAS 2100-42-7 2-Chloro-1,4-dimethoxybenzene (HCID 246724)

基本情報

CAS: 2100-42-7
標準SMILES: COc1ccc(OC)c(Cl)c1
InChIKey: QMXZSRVFIWACJH-UHFFFAOYSA-N
分子式: C8H9ClO2
平均分子量: 172.61 g/mol
単同位体質量: 172.0291072

名称と識別子

優先名称: 2-Chloro-1,4-dimethoxybenzene
IUPAC: 2-chloro-1,4-dimethoxybenzene
現地名: 1-クロロ-2,5-ジメトキシベンゼン
英語名: 2-Chloro-1,4-dimethoxybenzene
分子式: C8H9ClO2
分子量: 172.61

名称と別名

2-Chloro-1,4-dimethoxybenzene2100-42-71-Chloro-2,5-dimethoxybenzene2,5-DimethoxychlorobenzeneChlorohydroquinone dimethyl etherChloro-1,4-dimethoxybenzeneDTXSID3041403NSC-60152HF0105709IDTXCID1021403RefChem:861122Cl-1,4DMB

名称をさらに表示

1-クロロ-2,5-ジメトキシベンゼン2-クロロ-1,4-ジメトキシベンゼン1,4-ジメトキシ-2-クロロベンゼン2，5ジメトキシクロロベンゼン２クロロハイドロキノンジメチルエテル2-クロロ-1,4-ジメトキシベンゼン, 99+%CHLORO-2,5-DIMETHOXYBENZENEO-CHLORO-P-DIMETHOXYBENZENE1-Chlor-2,5-dimethoxybenzol1,4-Dimethoxy-2-chlorophenol2-chloro-1,4-dimethoxy-benzen

218-267-9Benzene, 2-chloro-1,4-dimethoxy-2-chloro-1,4-dimethoxy-benzeneMFCD00008356monochloro-1,4-dimethoxybenzeneCHEMBL45612021,4-dimethoxy-2-chlorobenzene6-Chloro-1,4-dimethoxy benzene

データベース識別子

CAS: 2100-42-7
PubChem CID: 246724
DTXSID: DTXSID3041403
ChEMBL: CHEMBL4561202
ChEBI: CHEBI:194668
UNII: HF0105709I
EC Number: 218-267-9
Nikkaji: J60.207H

物性

構造計算による物性

XLogP: 2.7
極性表面積: 18.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 119

実験および物理化学的性質

Kovats Retention Index · 2 件

1312.9

1365；1356.2

物理化学的性質

融点: 8.1 °C · 8.1 °C
沸点: 247 °C · 247 °C (759.8513 mmHg)
比重(密度): 1.21 · 1.21
蒸気圧: 0.02 · 0.02-2.4Pa at 20-50℃
屈折率: 1.5452 · 1.5452-1.5472
闪点: 117 °C · 117 °C
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Almost colorless
比重: 1.23 · 1.23
水溶解度: 実質的に不溶
LogP: 2.7 at · 2.7 at 23℃ and pH6-8
CAS データベース: 2100 · 2100-42-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzene, 2-chloro-1,4-dimethoxy-(2100-42-7)
EPAの化学物質情報: 2 · 2-Chloro-1,4-dimethoxybenzene (2100-42-7)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (87.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (62.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (62.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (12.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 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

Regulatory InformationStatus: Active Update: 21-04-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1900

Hazard Classes and CategoriesAcute Tox. 4 (37.5%)；Skin Irrit. 2 (87.5%)；Eye Irrit. 2 (62.5%)；STOT SE 3 (62.5%)；Aquatic Chronic 3 (12.5%)

法規制情報

Regulatory InformationStatus: Active Update: 21-04-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1900

安全データ

wgk: 3

化学と産業

用途と製造

General Manufacturing InformationBenzene, 2-chloro-1,4-dimethoxy-: ACTIVE

応用分野

用途有機合成原料。

使用2-chloro-1,4-dimethoxy-Benzene is a useful reactant which has been used in Suzuki cross-coupling reactions of aryl chlorides with arylboronic acids.