2,7-ジメチルナフタレン

2,7-Dimethylnaphthalene

HCID 11396CAS 582-16-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc2ccc(C)cc2c1
InChIKey: LRQYSMQNJLZKPS-UHFFFAOYSA-N
分子式: C12H12
平均分子量: 156.22 g/mol
単同位体質量: 156.09390038

概要

2,7-dimethylnaphthalene is a dimethylnaphthalene.

名称と識別子

優先名称: 2,7-Dimethylnaphthalene
IUPAC: 2,7-dimethylnaphthalene
現地名: 2,7-ジメチルナフタレン
英語名: 2,7-Dimethylnaphthalene
分子式: C12H12
分子量: 156.22

名称と別名

2,7-DIMETHYLNAPHTHALENE582-16-1Naphthalene, 2,7-dimethyl-2,7-DMNON63XH5BQ4UNII-ON63XH5BQ4EINECS 209-477-1NSC 36851NSC-36851CHEBI:48632AI3-17610DTXSID7060386

名称をさらに表示

2,7-ジメチルナフタレン2,7-ジメチルナフタレン標準品２，７ジメチルナフタレン2,7‐ジメチルナフタレン標準品2,7-ジメチルナフタレン (2,7-DMN), IN ISOOCTANE (1000ΜG/ML)2,7-ジメチルナフタレン, 50 µg/mL in TolueneTrofinetide Impurity 12,7-Dimethyl-phthalene2,7-Dimcthylnaphthaline2,7-DIMETHYLNAPTHTHALENEnaphthalene,2,7-dimethyl-2,7-Dimethylnaphthalene,99%2,7-Dimethylnaphthalene >2,7-Dimethylnaphthalene 99%2,7-DIMETHYLNAPHTHALENE 98+%

RefChem:83433DTXCID9042336Naphthalene, 2,7-dimethyl-(8CI)Naphthalene, 2,7-dimethyl-(8CI)(9CI)209-477-1LRQYSMQNJLZKPS-UHFFFAOYSA-N2,7-dimethyl-naphthaleneMFCD00004121

データベース識別子

CAS: 582-16-1
PubChem CID: 11396
DTXSID: DTXSID7060386
ChEMBL: CHEMBL195036
ChEBI: CHEBI:48632
UNII: ON63XH5BQ4
EC Number: 209-477-1
Nikkaji: J116.789H

物性

構造計算による物性

XLogP: 4.3
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: 0
重原子数: 12
形式電荷: 0
複雑度: 134

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.37

Collision Cross Section129.5 Å² [M+H]+

物理化学的性質

融点: 94 · 94-97 °C (lit.)
沸点: 263 °C · 263 °C (lit.)
比重(密度): 1.003 · 1.0030
屈折率: 1.5956 · 1.5956 (estimate)
闪点: 262 · 262-264°C
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Almost white
BRN: 1852737 · 1852737
Henry's Law Constant: 2.1 · 2.1×10-2 mol/(m3Pa) at 25℃, Schröder et al. (2013)
InChI: 1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
InChIKey: LRQYSMQNJLZKPS-UHFFFAOYSA-N
SMILES: Cc1ccc2ccc(C)cc2c1
LogP: 4.447 · 4.447 (est)
CAS データベース: 582 · 582-16-1(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,7-Dimethylnaphthalene (582-16-1)

化学的性質

化学的特性white to beige powder or flakes

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 3
hs_code: 2902900000
化審法: 4-80
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2,7-Dimethylnaphthalene was used in the preparation of 2,7-bisbromomethylnapthalene via bromination with N-bromosuccinimide.

一般的な説明The atmospheric oxidation mechanism of 2,7-dimethylnaphthalene initiated by OH radical was investigated. Adsorption of 2,7-dimethylnaphthalene isomers dissolved in supercritical carbon dioxide on NaY-type zeolite was also studied.

上流・下流製品情報

下流製品

2,3-ジメチルナフタレンナフタレン