2,6-Dimethylnaphthalene

HCID 11387CAS 581-42-0
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基本情報

標準SMILES
Cc1ccc2cc(C)ccc2c1
InChIKey
YGYNBBAUIYTWBF-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

2,6-dimethylnaphthalene is a dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has a role as an environmental contaminant.

名称と識別子

優先名称
2,6-Dimethylnaphthalene
IUPAC
2,6-dimethylnaphthalene
現地名
2,6-ジメチルナフタレン
英語名
2,6-Dimethylnaphthalene
分子式
C12H12
分子量
156.22

名称と別名

2,6-DIMETHYLNAPHTHALENE581-42-0Naphthalene, 2,6-dimethyl-2,6-DMNDTXSID002918776U29QW3FMC14330NSC-36852J45.113DDTXCID309187CHEBI:34251RefChem:445727
名称をさらに表示
2,6-ジメチルナフタレン2,6-ジメチルナフタレン標準品２，６ジメチルナフタレン2,6‐ジメチルナフタレン標準品2,6-ジメチルナフタレン (2,6-DMN), IN ISOOCTANE (1000ΜG/ML)2,6-ジメチルナフタレン, 50 µg/mL in Toluenenaphthalene,2,6-dimethyl-DIMETHYLNAPHTHALENE2,6-Dimethylnaphthalene,99%JACS-581-42-02.6-DiMethylna2,6-DIMETHYLNAPHTALENE2,6-Dimethylnaphthalin2,6-Dimcthylnaphthaline2,6-DIMETHYLNAPHTHALENE 99%
209-464-02,6-Dimethyl-naphthaleneC12H12MFCD000041202,6-dimethyl-naphtaleneCHEMBL19498396789-56-9UNII-76U29QW3FM

データベース識別子

CAS
581-42-0、96789-56-9
PubChem CID
11387
DTXSID
DTXSID0029187
ChEMBL
CHEMBL194983
ChEBI
CHEBI:34251
UNII
76U29QW3FM
EC Number
209-464-0
Nikkaji
J45.113D

物性

構造計算による物性

XLogP
4.3
極性表面積
0 Ų
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

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Naphthalenes

Semi-Volatile Organic Compound (SVOC) and(or) Waste-water effluent contaminant

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physical DescriptionWhite powder; [Alfa Aesar MSDS]
Collision Cross Section128.6 Ų [M+H]+

物理化学的性質

融点
106 · 106-110 °C (lit.)
沸点
262 °C · 262 °C (lit.)
比重(密度)
1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.6088(lit.)
闪点
230 °F · >230 °F
貯蔵温度
Sealed in dry,Room Temperature

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.

Warning

H400 (92%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Naphthalene, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Naphthalenes.
Hazard Classes and CategoriesAquatic Acute 1 (92%)

毒性情報

USGS Health-Based Screening Levels for Evaluating Water-Quality · 3 件

2,6-Dimethylnaphthalene

Semi-Volatile Organic Compound (SVOC) and(or) Waste-water effluent contaminant

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 3077 9 / PGIII
hs_code
2902.90.9000
risk_code
50/53
化審法
4-80

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

General Manufacturing InformationNaphthalene, 2,6-dimethyl-: ACTIVE

応用分野

使用2,6-Dimethylnaphthalene hs been used as a substrate in intramolecular isotope effect experiments to compare substrate dynamics in CYP2E1 and CYP2A6.

一般的な説明2,6-dimethylnaphthalene is a polycyclic aromatic hydrocarbon available in the water bodies and can be determined by gas chromatography with flame-ionization.

調製方法

純化方法Distil it in steam and crystallise it from EtOH. [Beilstein 5 IV 1714.]

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
江西益众化工有限公司15307925109 15350027073 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

補足説明

定義ChEBI: A dimethylnaphthalene carrying methyl groups at positions 2 and 6.

関連反応

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