1,5-ジメチルナフタレン

1,5-Dimethylnaphthalene

HCID 11306CAS 571-61-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc2c(C)cccc12
InChIKey: SDDBCEWUYXVGCQ-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

1,5-dimethylnaphthalene is a dimethylnaphthalene.

名称と識別子

優先名称: 1,5-Dimethylnaphthalene
IUPAC: 1,5-dimethylnaphthalene
現地名: 1,5-ジメチルナフタレン
英語名: 1,5-Dimethylnaphthalene
分子式: C12H12
分子量: 156.22

名称と別名

1,5-DIMETHYLNAPHTHALENE571-61-9Naphthalene, 1,5-dimethyl-1,5-DMNUNII-60CM3233U9EINECS 209-338-5NSC 59388NSC-5938860CM3233U9DTXSID0060351CHEBI:48608RefChem:73497

名称をさらに表示

1,5-ジメチルナフタレン1,5-ジメチルナフタレン標準品１，５ジメチルナフタレン1,5‐ジメチルナフタレン標準品1,5-ジメチルナフタレン (1,5-DMN), IN ISOOCTANE (1000ΜG/ML)1,5-ジメチルナフタレン, 50 µg/mL in Toluene1,5-Dimethylnaphthalene,99%1,5-Dimethylphthalene1,5-Dimethylnaphthalene >Phloroglucinol Impurity 1931,5-Dimethylnaphthalene in Cyclohexane1,5-Dimethylnaphthalene in Acetonitrile1.5-Dimethylnaphthalene 10mg [571-61-9]1,5-Dimethylnaphthalene@50 μg/mL in Toluene

Naphthalene, 1,5dimethylDTXCID5042166Naphthalene, 1,5-dimethyl-(8CI)Naphthalene, 1,5-dimethyl-(8CI)(9CI)209-338-5InChI=1/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2HSDDBCEWUYXVGCQ-UHFFFAOYSA-NMFCD00004038

データベース識別子

CAS: 571-61-9
PubChem CID: 11306
DTXSID: DTXSID0060351
ChEMBL: CHEMBL435106
ChEBI: CHEBI:48608
UNII: 60CM3233U9
EC Number: 209-338-5
Nikkaji: J116.787A

物性

構造計算による物性

XLogP: 4.4
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: 132

実験および物理化学的性質

Chemical ClassesOther Classes -> Naphthalenes

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.22

Vapor Pressure0.0084 [mmHg]

Physical DescriptionWhite crystalline solid; [Alfa Aesar MSDS]

物理化学的性質

融点: 77 · 77-82 °C(lit.)
沸点: 265 · 265-266 °C(lit.)
比重(密度): 1.0464 · 1.0464 (estimate)
屈折率: 1.5956 · 1.5956 (estimate)
闪点: 265 · 265-266°C
貯蔵温度: Store at room temperature
外見: powder to crystal
色: White to Orange to Green
水溶解度: 2.74 mg/L · 2.74mg/L(25℃)
BRN: 2039843 · 2039843
Henry's Law Constant: 2.8 · 2.8×10-2 mol/(m3Pa) at 25℃, Shiu and Mackay (1997)
LogP: 4.38 · 4.380
CAS データベース: 571 · 571-61-9(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,5-Dimethylnaphthalene (571-61-9)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.

Warning

H315 (93%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationNaphthalene, 1,5-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Naphthalene.

Hazard Classes and CategoriesSkin Irrit. 2 (93%)

安全データ

wgk: 3
hs_code: 2902.90.9000
risk_code: 36/37/38
化審法: (4)-80
hazard_code: Xi
safety_code: 26-36

化学と産業

応用分野

使用1,5-Dimethylnaphthalene is a polycyclic aromatic hydrocarbon that has been used in the study of structure-based QSAR model on cytochrome P450 2A6 inhibitors.