β-피콜린
3-메틸피리딘 · β-피콜린 · 3-METHYLPYRIDINE · BETA-PICOLINE · m-Picoline · 3-Prcoline · pyridine,3-methyl- · BETAP
식별자 및 물리적 특성
| CAS No. | 108-99-6 |
|---|---|
| 분자식 | C6H7N |
| 평균 분자량 | 93.13 g/mol |
| 단동위원소 질량 | 93.05784922 g/mol |
| SMILES | Cc1cccnc1 |
| InChIKey | ITQTTZVARXURQS-UHFFFAOYSA-N |
| PubChem CID | 7970 |
| ChEMBL | CHEMBL15722 |
| ChEBI | CHEBI:39922 |
| EC No. | 203-636-9 |
| DTXSID | DTXSID9021897 |
| 현지명 | β-피콜린 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 12.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 52.1 |
| 물질 분류 | Nitrogen Compounds -> Pyridines |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | log Kow = 1.20 |
| 냄새 | Sweetish, not unpleasant odor불쾌한 냄새 |
| 밀도 | 0.957 (USCG, 1999) - Less dense than waterwill float0.9566 at 20 °C/4 °CRelative density (water = 1): 0.960.9613 @ 20°C0.957 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Color/Form | Colorless liquid |
| 용해도 | Very soluble (NTP, 1992)Miscible with water at 20 °CMiscible with alcohol, etherVery soluble in acetonesoluble in carbon tetrachlorideSolubility in water: miscible알코올: 혼화성(lit.) |
| 인화점 | 97 °F (NTP, 1992)38 °C37 °C (99 °F) (Closed cup)38 °C c.c. |
| 끓는 점 | 290 to 291 °F at 760 mmHg (NTP, 1992)144.1 °C143-144 °C144.1 °C @760 [mm Hg]144 °C (lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/. |
| 녹는점 | -19 °C (lit.) |
| 증기 밀도 | 3.2 (vs air) |
| 증기압 | 4.4 mm Hg ( 20 °C) |
| 굴절률 | n20/D 1.504(lit.) |
| 저장 조건 | Flammables area |
| pKa(산도 계수) | 5.68(at 20℃) |
| 물리적 상태 | 액체 |
| 색상 | 맑은 노란색 |
| pH | 10 (100g/l, H2O, 20℃) |
| 폭발한계 | 1.3-8.7%(V) |
| 용해도 | 녹는 |
| 비열 | Cp(liquid): 1.7 J/(g·K), at 25℃ |
| Merck | 14,7401 |
| BRN | 1366 |
| 헨리 상수 | 1.2×100 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 11.1 |
| 안정성 | 안정적인. 가연성. 흡습성. 산화제와 호환되지 않습니다. |
| InChI | 1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 |
| InChIKey | ITQTTZVARXURQS-UHFFFAOYSA-N |
| SMILES | Cc1cccnc1 |
| LogP(분배 계수) | 1.2 at 20℃ |
| NIST | Pyridine, 3-methyl-(108-99-6) |
| EPA | 3-Methylpyridine (108-99-6) |
화학적 성질
colourless liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2% (36 of 1774) of reports.DangerH226 (95.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P361+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1774 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Pyridine, 3-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Pyridine, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyridine, 3-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: 11-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21193-Methylpyridine: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | Special Hazards of Combustion Products: Vapors may travel considerable distance to a source of ignition and flashback. Forms explosive mixtures in air. Emits toxic fumes under fire conditions. (USCG, 1999)Flammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 38 °C explosive vapour/air mixtures may be formed. |
| 화재 가능성 | Moderate fire risk.Flammable when exposed to heat or flame. |
| 건강 유해성 | HARMFUL if swallowed, inhaled or absorbed through skin. Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes and skin. Inhalation may be fatal as a result of spasm, inflammation of larynx and bronchi, chemical pneumonitis and pulmonary edema. Symptoms of exposure may include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea and vomiting. (USCG, 1999) |
| 유해성 요약 |
용도
출처
3-Methylpyridine is released during the production of fossil fuels. It is formed as a byproduct of coke production (Naizer and Mashek 1974); is present in coal gasification wastewater (Giabbai et al 1985); is a contaminant of groundwater near underground coal gasification sites (Stuermer and Morris 1982); is a component of groundwater contaminated with coal-tar waste (Pereira et al 1983); and is found in shale oil wastewaters (Hawthorne and Sievers 1984; Hawthorne et al 1985). It is formed upon pyrolysis of wood (Yasuhara and Sugiura 1987) and is a constituent of cigarette (IARC 1986; Sakuma et al 1984) and marijuana (Merli et al 1981) smoke. 3-Methylpyridine is formed during the thermal degradation of nicotine in the burning of tobacco (Schmelz et al 1979). The chemical is also present in brewed coffee (Sasaki et al 1987) and black tea (Werkoff and Hubert 1975). 3-Methylpyridine has been detected along with other micropollutants in the Barcelona water supply (Rivera et al 1987). Methods for the biological treatment of wastewater high in the chemical have been developed (Roubiskova 1986). The biodegradability of 3-methylpyridine has been studied in various soils (Sims and Sommers 1985, 1986).
용도
3-Picoline is used as a precursor in pharmaceuticals and agricultural industries. It acts as a precursor to 3-cyanopyridine, niacin, vitamin-B. It is an antidote for organophosphate poisoning.
일반 설명
Colorless liquid with a sweetish odor .
제조 및 합성 방법
생산 방법
There are three major methods of 3-methylpyridine manufacturing: (1) vaporphase reaction of acetaldehyde and ammonia with formaldehyde and/or methanol in the presence of an acidic catalyst (e.g. Si02A103); (2) extraction from bone oil; (3) dry distillation of bones or coal (Hawley 1977; Parmeggiani 1983).