2-Methylquinoline (HCID 7060)

概要

Quinaldine appears as a colorless oily liquid darkening to red-brown on exposure to air. Flash point 175 °F. Denser than water and slightly soluble in water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Used to make dyes, pharmaceuticals and other chemicals.

名称と識別子

優先名称: 2-Methylquinoline
IUPAC: 2-methylquinoline
現地名: キナルジン
英語名: Quinaldine
分子式: C10H9N
分子量: 143.19

名称と別名

2-METHYLQUINOLINEQuinaldine91-63-4KhinaldinChinaldineQuinoline, 2-methyl-DTXSID3040271NSC-3397DVG30M0M87CHEBI:132813DTXCID1020271RefChem:910109

名称をさらに表示

キナルジン2-メチルキノリン2-メチルキノリン標準品2‐メチルキノリン標準品キナルジン, 97+%QuinaL2-Quinaldine2-Methylpuinoiline2-METHYLQUINOLINESQuildine

202-085-1Methylquinoline2-Methyl-quinoline2-MethylchinolinCCRIS 1155NSC 3397EINECS 202-085-1BRN 0110309

データベース識別子

CAS: 27601-00-9、91-63-4
PubChem CID: 7060
DTXSID: DTXSID3040271
ChEMBL: CHEMBL194931
ChEBI: CHEBI:132813
UNII: DVG30M0M87
EC Number: 202-085-1、639-559-6
Nikkaji: J4.343E

物性

構造計算による物性

XLogP: 2.6
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

FragrancesFragrance Ingredient (2-Methyl quinoline) -> IFRA transparency List

LogP2.59

Density1.0585 at 68 °F (NTP, 1992) - Denser than water; will sink

Flash Point175 °F (NTP, 1992)

物理化学的性質

融点: -2 °C · -2 °C
沸点: 248 °C · 248 °C
比重(密度): 1.058 g/mL · 1.058 g/mL at 25 °C(lit.)
蒸気圧: 0.1 hPa · <0.1 hPa (20 °C)
屈折率: 20 · n20/D 1.612(lit.)
闪点: 175 °F · 175 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: クロロホルム: 可溶(lit.)
外見: 結晶性粉末
酸解離定数(Pka): 5.83 · 5.83(at 20℃)
色: 白色～やや黄色
PH: 6.9 · 6.9 (H2O, 20℃)(saturated aqueous solution)
水溶解度: 実質的に不溶
Merck: 14 · 14,8047
BRN: 110309 · 110309
Henry's Law Constant: 1.4 · 1.4×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
安定性: 安定していますが、光に敏感な場合があります。可燃性。強力な酸化剤とは相容れない。
主な用途: 法医学と毒物学医薬品（低分子化合物）
InChI: 1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3
InChIKey: SMUQFGGVLNAIOZ-UHFFFAOYSA-N
SMILES: Cc1ccc2ccccc2n1
LogP: 2.59 · 2.59
CAS データベース: 91 · 91-63-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · Quinoline, 2-methyl-(91-63-4)
EPAの化学物質情報: Quinaldine (91-63-4)

化学的性質 · 1 件

化学的特性Quinaldine or 2-methylquinoline is an organic compound with the formula CH3C9H6N. It is one of the methyl derivative of a heterocyclic compound quinoline. It is bioactive and is used in the preparation of various dyes. It is a colorless oil but commercial samples can appear colored.

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302+H312 (26.8%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]

P203, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 392 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory Information · 5 件

Chemical: Quinoline, 2-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Quinoline, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Quinoline, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 13-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17554

Quinaldine: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Quinolines: Human health tier II assessment

Fire HazardsThis compound is probably combustible. (NTP, 1992)

Health HazardsSYMPTOMS: Acute exposure to this compound will result in irritation to skin and mucous membranes.

Hazards SummaryA mild skin irritant; [RTECS] A skin and mucous membrane irritant; [NTP] A skin and strong eye irritant; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS] See Quinoline.

Reactive GroupAmines, Phosphines, and Pyridines

安全と保護具

First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

安全データ

F: 8-23
wgk: 3
tsca: TSCA listed
rtecs: UZ9625000
ridadr: NA 1993 / PGIII
毒性: LD50 orally in rats: 1.23 g/kg (Smyth)
hs_code: 29334990
risk_code: 21/22-68-36/37/38
化審法: (5)-795, (5)-796
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 36-45-36/37/39-26
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Muta. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

UsesFound in coal tar; Used to transport fish (anesthetic); [Merck Index] Used to make dyes, pharmaceuticals, fine organic chemicals, and acid-base indicators; [NTP]

U.S. Production2023: 50,000 - <75,000 lb

Industry UsesNot Known or Reasonably Ascertainable

Use ClassificationFragrance Ingredients

General Manufacturing Information · 2 件

Not Known or Reasonably Ascertainable

Quinoline, 2-methyl-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Quinaldine is an anaesthetic used in fish transportation. Also used in anti-malaria drugs, in manufacturing dyes, food colorants , pharmaceuticals and pH indicators.

一般的な説明A colorless oily liquid darkening to red-brown on exposure to air. Flash point 175°F. Denser than water and slightly soluble in water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Used to make dyes, pharmaceuticals and other chemicals.

調製方法 · 2 件

High-temperature coal tar contains an average of 0.2% quinaldine. It is recovered from the quinoline base mixture by rectification and hydration. Quinaldine can be synthesized by the Skraup method from aniline and crotonaldehyde with sulfuric acid in the presence of a dehydrogenating agent.

純化方法Dry it with Na2SO4 or by refluxing with BaO, then fractionally distil it under reduced pressure and redistil it from zinc dust. Purify it further by conversion to its phosphate (m 220o) or picrate (m 192o) from which after recrystallisation, the free base is regenerated. [Packer et al. J Am Chem Soc 80 905 1958.] Its ZnCl2 complex can be used for the same purpose. [Beilstein 20 III/IV 3454, 20 V 375.]

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補足説明

定義ChEBI: A quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group.

キナルジン

基本情報

概要