3-알데히드피리딘
3-알데히드피리딘 · 3-피리딘카복살데하이드 · NICOTINALDEHYDE · PYRIDINE-3-ALDEHYDE · PYRIDINE-3-CARBOXALDEHYDE · PYRIDINE-3-CARBALDEHYDE · Nicotinic aldehyde · 3-Pyridylcarboxaldehyde
식별자 및 물리적 특성
| CAS No. | 500-22-1 |
|---|---|
| 분자식 | C6H5NO |
| 평균 분자량 | 107.11 g/mol |
| 단동위원소 질량 | 107.03711378 g/mol |
| SMILES | O=Cc1cccnc1 |
| InChIKey | QJZUKDFHGGYHMC-UHFFFAOYSA-N |
| PubChem CID | 10371 |
| ChEMBL | CHEMBL268493 |
| ChEBI | CHEBI:28345 |
| EC No. | 207-900-4 |
| DTXSID | DTXSID2022044 |
| 현지명 | 3-알데히드피리딘 |
화학 및 물리적 성질
| XLogP | 0.3 |
|---|---|
| 극성 표면적 | 30 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 82.6 |
| 물질 분류 | Nitrogen Compounds -> Pyridines |
| SpringerMaterials Properties | Coriolis coupling |
| 농약 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP(분배 계수) | 0.29 |
| 증기압 | 0.56 [mmHg]0.3 hPa (20 °C) |
| Physical Description | Pale yellow liquidmp = 8 deg C[Alfa Aesar MSDS] |
| 녹는점 | 8°C |
| 끓는 점 | 78-81 °C/10 mmHg (lit.) |
| 밀도 | 1.141 g/mL at 20 °C (lit.) |
| 굴절률 | n20/D 1.549(lit.) |
| 인화점 | 140 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 클로로포름(소량으로 용해), 메탄올(약간 용해됨) |
| 물리적 상태 | 액체 (투명) |
| pKa(산도 계수) | 3.43±0.10(Predicted) |
| 비중 | 1.145 (20/4℃) |
| 색상 | 투명한 갈색-노란색 |
| pH | 5.4 (111g/l, H2O, 20℃) |
| 용해도 | 혼용 가능 |
| BRN | 105343 |
| 헨리 상수 | 6.5×101 mol/(m3Pa) at 25℃, Abraham et al. (1994) |
| 화장품 원료 기능 | 항균 |
| InChI | 1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H |
| InChIKey | QJZUKDFHGGYHMC-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cccnc1 |
| LogP(분배 계수) | 0.290 |
| NIST | 3-Pyridinecarboxaldehyde(500-22-1) |
| EPA | 3-Pyridinecarboxaldehyde (500-22-1) |
화학적 성질
clear yellow to light brown liquid
안전 및 규제
| GHS 분류 | DangerH226 (61.3%): Flammable liquid and vapor [Warning Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 75 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 3-Pyridinecarboxaldehyde3-Pyridinecarbaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsMay cause skin sensitization[Alfa Aesar MSDS] Search for (500-22-1[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results[PubMed] |
| Hazard Classes and Categories | Flam. Liq. 3 (61.3%) |
| 유해 작용 | Dermatotoxin - Skin burns. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | QS2980000 |
| 운송 번호(UN) | UN 1989 3/PG 3 |
| 독성 | LD50 orally in Rabbit: 2355 mg/kg |
| 관세 코드 | 29333999 |
| 위험 문구(R) | 10-37/38-42/43-41-34-43-22-36/37/38 |
| 위험 표시 | Xi,C,Xn |
| 안전 문구(S) | 26-39-45-36/37/39-23 |
| 포장분류 | III |
| 위험 등급 | 3.2Acute Tox. 4 OralAquatic Chronic 3Flam. Liq. 3Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| F 고인화성물질 | 8-10-23 |
| 위험 참고 사항 | Irritant/Keep Cold/Air Sensitive |
| 저장 분류 | 3 - Flammable liquids |
용도
개요
Pyridine-3-carbaldehyde, also known as nicotinaldehyde or 3-Pyridinecarboxaldehyde, belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. 3-pyridinecarboxaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Pyridine-3-carbaldehyde, an aldehyde containing a nitrogen atom, reacts faster than benzaldehyde with diethylzinc to afford enantioenriched 3-pyridyl alkanol in a reaction in which the same chiral catalyst, i.e., (1S,2R)-N, N-dibutylnorephedrine, is used.
용도
3-Pyridinecarboxaldehyde is a substituted pyridine with niacin activity. 3-Pyridinecarboxaldehyde is a component of tobacco smoke.