3-Methylquinoline (HCID 11926)

概要

3-methylquinoline is a methylquinoline. It has a role as a xenobiotic.

名称と識別子

優先名称: 3-Methylquinoline
IUPAC: 3-methylquinoline
現地名: 3-メチルキノリン
英語名: 3-Methylquinoline
分子式: C10H9N
分子量: 143.19

名称と別名

3-METHYLQUINOLINE612-58-8Quinoline, 3-methyl-3-Methyl-1-benzazineDTXSID602101081YC9RBW2G0NSC-109149CHEBI:20140RefChem:504349DTXCID20132599210-315-73-methyl-quinoline

名称をさらに表示

3-メチルキノリン3-メチルキノリン, IN ISOOCTANE (1000ΜG/ML)3-methyquinoline3-methyl-quinolin3-Methylquinoline>3-Methylquinoline,99%3-Methylquinoline, 98+%7-Chloro-8-methylquinolin-4-ol

MFCD00014661CCRIS 2896NSC 109149beta-MethylquinolineBRN 0110325METHYLQUINOLINE, 3-CHEMBL195661NSC109149

データベース識別子

CAS: 612-58-8
PubChem CID: 11926
DTXSID: DTXSID60210108
ChEMBL: CHEMBL195661
ChEBI: CHEBI:20140
UNII: 1YC9RBW2G0
EC Number: 210-315-7
Nikkaji: J94.919A

物性

構造計算による物性

XLogP: 2.5
極性表面積: 12.9 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 133

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Quinolines

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Vapor Pressure0.00953 [mmHg]

Physical DescriptionMelting point = 16.5 deg C; [ChemIDplus] Colorless liquid; [Alfa Aesar MSDS]

物理化学的性質

融点: 16 · 16-17 °C (lit.)
沸点: 252 · 252-253 °C (lit.)
比重(密度): 1.069 g/mL · 1.069 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.615(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: Acetonitrile (Slightly), Chloroform (Slightly)
外見: powder to lump to clear liquid
酸解離定数(Pka): 5.17 · 5.17±0.11(Predicted)
色: White or Colorless to Light yellow
BRN: 110325 · 110325
InChI: InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3
InChIKey: DTBDAFLSBDGPEA-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C=C(C)C=1
CAS データベース: 612 · 612-58-8(CAS DataBase Reference)
NISTの化学物質情報: 3 · Quinoline, 3-methyl-(612-58-8)

化学的性質

化学的特性colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H312 (88.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

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

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

安全データ

wgk: 3
rtecs: VC0527000
hs_code: 29334900
risk_code: 20/21/22-36/37/38-40-68-22
化審法: (5)-796
消防法: 危-4-3-III
hazard_code: Xn,Xi
safety_code: 26-27-36/37/39-45
Hazard Classifications: Acute Tox. 4 DermalCarc. 2Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

使用3-Methylquinoline may be used as carbon, nitrogen and energy supplement to investigate its degradation by Comamonas testosteroni 63. It may be used as ligand in the preparation of tetra-μ-benzoato-bis[(3-methylquinoline)copper(II)], a paddle-wheel-type dinuclear complex.

一般的な説明3-Methylquinoline is a quinoline derivative. It is widely employed for the synthesis of dyes, food coloring agents, pharmaceutical reagents, pH indicators and in various industrial processes. It has been synthesized by the methylation of quinoline with methanol in the presence of various zeolites in a fixed-bed reactor.