기본 정보
- 표준 SMILES
Cc1ccc2ccccc2n1- InChIKey
SMUQFGGVLNAIOZ-UHFFFAOYSA-N- 분자식
- C10H9N
- 평균 분자량
- 143.18 g/mol
- 단동위원소 질량
- 143.07349929
개요
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.
이름 및 식별자
- 우선 이름
- 2-Methylquinoline
- IUPAC
- 2-methylquinoline
- 현지명
- 퀴날딘
- 영어명
- Quinaldine
- 분자식
- C10H9N
- 분자량
- 143.19
이름 및 동의어
2-METHYLQUINOLINEQuinaldine91-63-4KhinaldinChinaldineQuinoline, 2-methyl-DTXSID3040271NSC-3397DVG30M0M87CHEBI:132813DTXCID1020271RefChem:910109
이름 더 보기
퀴날딘QuinaL2-Quinaldine2-Methylpuinoiline2-METHYLQUINOLINESQuildine
202-085-1Methylquinoline2-Methyl-quinoline2-MethylchinolinCCRIS 1155NSC 3397EINECS 202-085-1BRN 0110309
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 12.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 133
실험 및 물리화학적 성질
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)
Boiling Point
477.7 °F at 760 mmHg (NTP, 1992)
246.00 to 248.00 °C. @ 760.00 mm Hg
Melting Point
28 °F (NTP, 1992)
-1.5 °C
Vapor Pressure0.00946 [mmHg]
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.
Liquid
Colorless oily liquid with an odor of quinoline; Turns reddish-brown on exposure to air; [Merck Index]
Liquid
Collision Cross Section126.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3040271]
물리화학적 성질
- 녹는점
- -2 °C · -2 °C
- 끓는 점
- 248 °C · 248 °C
- 밀도
- 1.058 g/mL · 1.058 g/mL at 25 °C(lit.)
- 증기압
- 0.1 hPa · <0.1 hPa (20 °C)
- 굴절률
- 20 · n20/D 1.612(lit.)
- 인화점
- 175 °F · 175 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 클로로포름: 수용성(lit.)
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 5.83 · 5.83(at 20℃)
- 색상
- 흰색에서 약간 노란색
- 수소이온지수(pH)
- 6.9 · 6.9 (H2O, 20℃)(saturated aqueous solution)
- 수용성
- 실질적으로 불용성
- Merck
- 14 · 14,8047
- BRN
- 110309 · 110309
- Henry's Law Constant
- 1.4 · 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
- 2.59 · 2.59
- NIST
- 2 · 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
GHS Classification
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]
유해성 정보
Regulatory Information
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
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).
Air and Water ReactionsSlightly soluble in water.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
안전 및 보호
First Aid
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.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UZ9625000
- ridadr
- NA 1993 / PGIII
- 독성
- LD50 orally in rats: 1.23 g/kg (Smyth)
- HS 번호
- 29334990
- risk_code
- 21/22-68-36/37/38
- hazard_code
- Xn
- safety_code
- 36-45-36/37/39-26
- F 고인화성물질
- 8-23
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Muta. 2Skin Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
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
Not Known or Reasonably Ascertainable
Quinoline, 2-methyl-: ACTIVE
응용 분야
용도Quinaldine is an anaesthetic used in fish transportation. Also used in anti-malaria drugs, in manufacturing dyes, food colorants , pharmaceuticals and pH indicators.
일반 설명A 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 방법
생산 방법High-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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Henan Xiangtong Chemical Co., Ltd.86-371-61312303 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海拓克化学科技有限公司+86-021-69895597 13776836200 +86-13776836200 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Beckmann-Kenko GmbH+49 4241 9308 88 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
郑州阿尔法化工有限公司0371-53732842 15981811963 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
郑州科豫隆化工产品有限公司17319789407 17319789407 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
추가 설명
정의ChEBI: A quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group.
관련 반응
97건
연결된 노트
불러오는 중…