퀴날딘
퀴날딘 · 2-METHYLQUINOLINE · 2-Methylchinolin · QuinaL · 2-Quinaldine · 2-Methylpuinoiline · 2-METHYLQUINOLINES · NSC-3397
식별자 및 물리적 특성
| CAS No. | 27601-00-9 |
|---|---|
| 분자식 | C10H9N |
| 평균 분자량 | 143.18 g/mol |
| 단동위원소 질량 | 143.07349929 g/mol |
| SMILES | Cc1ccc2ccccc2n1 |
| InChIKey | SMUQFGGVLNAIOZ-UHFFFAOYSA-N |
| PubChem CID | 7060 |
| ChEMBL | CHEMBL194931 |
| ChEBI | CHEBI:132813 |
| EC No. | 202-085-1 |
| DTXSID | DTXSID3040271 |
| 현지명 | 퀴날딘 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 12.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 133 |
| 물질 분류 | Nitrogen Compounds -> Quinolines |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| 향료 | Fragrance Ingredient (2-Methyl quinoline) -> IFRA transparency List |
| LogP(분배 계수) | 2.59 |
| 밀도 | 1.0585 at 68 °F (NTP, 1992) - Denser than waterwill sink1.058 g/mL at 25 °C(lit.) |
| 인화점 | 175 °F (NTP, 1992) |
| 끓는 점 | 477.7 °F at 760 mmHg (NTP, 1992)246.00 to 248.00 °C. @ 760.00 mm Hg248 °C |
| 녹는점 | 28 °F (NTP, 1992)-1.5 °C-2 °C |
| 증기압 | 0.00946 [mmHg]<0.1 hPa (20 °C) |
| Physical Description | 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.Colorless oily liquid with an odor of quinolineTurns reddish-brown on exposure to air[Merck Index] |
| Collision Cross Section | 126.2 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3040271] |
| 굴절률 | n20/D 1.612(lit.) |
| 저장 조건 | Store below +30°C. |
| 용해도 | 클로로포름: 수용성(lit.) |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 5.83(at 20℃) |
| 색상 | 흰색에서 약간 노란색 |
| pH | 6.9 (H2O, 20℃)(saturated aqueous solution) |
| 용해도 | 실질적으로 불용성 |
| Merck | 14,8047 |
| BRN | 110309 |
| 헨리 상수 | 1.4×101 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| 안정성 | 안정적이지만 빛에 민감할 수 있습니다. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| 주요 응용 | 법의학 및 독성학의약품(소분자) |
| 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(분배 계수) | 2.59 |
| NIST | Quinoline, 2-methyl-(91-63-4) |
| EPA | Quinaldine (91-63-4) |
화학적 성질
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.
안전 및 규제
| GHS 분류 | WarningH302+H312 (26.8%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oralacute 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.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | 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/17554Quinaldine: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Quinolines: Human health tier II assessment |
| 화재 위험 | This compound is probably combustible. (NTP, 1992) |
| 건강 유해성 | SYMPTOMS: Acute exposure to this compound will result in irritation to skin and mucous membranes. |
| 유해성 요약 | A mild skin irritant[RTECS] A skin and mucous membrane irritant[NTP] A skin and strong eye irritantToxic by ingestion and skin absorption[Alfa Aesar MSDS] See Quinoline. |
| 반응성 그룹 | Amines, Phosphines, and Pyridines |
| Reactivity Profile | QUINALDINE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides. Keep tightly closed and protected from light (NTP, 1992). |
용도
용도
Quinaldine is an anaesthetic used in fish transportation. Also used in anti-malaria drugs, in manufacturing dyes, food colorants , pharmaceuticals and pH indicators.
일반 설명
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.
제조 및 합성 방법
생산 방법
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.