3-クロロ-o-キシレン

1-Chloro-2,3-dimethylbenzene

HCID 32884CAS 25323-41-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc(Cl)c1C
InChIKey: NVLHGZIXTRYOKT-UHFFFAOYSA-N
分子式: C8H9Cl
平均分子量: 140.61 g/mol
単同位体質量: 140.03927797

名称と識別子

優先名称: 1-Chloro-2,3-dimethylbenzene
IUPAC: 1-chloro-2,3-dimethylbenzene
現地名: 3-クロロ-o-キシレン
英語名: 3-Chloro-o-xylene
分子式: C8H9Cl
分子量: 140.61

名称と別名

1-chloro-2,3-dimethylbenzene608-23-1NVLHGZIXTRYOKT-UHFFFAOYSA-RefChem:431164480-880-4612-040-1InChI=1/C8H9Cl/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H33-Chloro-o-xylene2,3-Dimethylchlorobenzene3-Chloro-1,2-dimethylbenzeneMFCD0006068925323-41-5

名称をさらに表示

3-クロロ-o-キシレン2,3-ジメチルクロロベンゼン3-クロロ-1,2-ジメチルベンゼン1-クロロ-2,3-ジメチルベンゼン3-クロロ-o-キシレン, 97%1-Chloro-o-xylene3-Chloroxylene,97%3-Chloroxylene, 97%3-Chloro-o-xylene >2,3-Dimethylcholrobenzene3-Chloro-o-dimethylbenzene

Benzene, 1-chloro-2,3-dimethyl-Benzene, chlorodimethyl-xylyl chloride3-CHLORO-ORTHO-XYLENEchloro o-xyleneMono-Chlorxylol1-chloro-2,3-dimethyl-benzenechloro-ortho-xylene

データベース識別子

CAS: 25323-41-5、608-23-1
PubChem CID: 32884
DTXSID: DTXSID501031403
EC Number: 480-880-4、612-040-1
Nikkaji: J31.764K

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: 0
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 90.6

物理化学的性質

融点: -41.95 °C · -41.95°C (estimate)
沸点: 194 °C · 194 °C(lit.)
比重(密度): 1.1 g/mL · 1.1 g/mL at 25 °C(lit.)
蒸気圧: 64.9 Pa · 64.9Pa at 20℃
屈折率: 20 · n20/D 1.532(lit.)
闪点: 164 °F · 164 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
比重: 1.06 · 1.06
水溶解度: 20.1 mg/L · 20.1mg/L at 24℃
InChI: 1S/C8H9Cl/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
InChIKey: NVLHGZIXTRYOKT-UHFFFAOYSA-N
SMILES: Cc1cccc(Cl)c1C
LogP: 4.1 at · 4.1 at 23℃
CAS データベース: 608 · 608-23-1(CAS DataBase Reference)

化学的性質

化学的特性Clear colourless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 16-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25181

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (85.7%)

Skin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2903998090
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

用途有機合成原料。

使用3-Chloro-o-xylene, is used as a reagent in the preparation of internal alkynes by palladacycle-catalyzed decarboxlative coupling of alkynyl carboxylic acids with aryl chlorides.