pyridine-3-carbaldehyde

• ChemBase编号: 80519
• 分子式: C6H5NO
• 平均质量: 107.11
• 单一同位素质量: 107.03711379
• SMILES: n1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccnc1
• InChI: InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
• InChIKey: QJZUKDFHGGYHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridine-3-carbaldehyde
• IUPAC传统名: 3-pyridinecarboxaldehyde
• 别名: 吡啶-3-甲醛; 3-吡啶甲醛; 吡啶-3-甲醛; nicotinaldehyde; Pyridine-3-carboxaldehyde; 3-Formylpyridine; Nicotinaldehyde 98%; Nicotinaldehyde; 3-Pyridinecarboxaldehyde; 3-Pyridinaldehyde; 3-Pyridinealdehyde; 3-Pyridylaldehyde; 3-Pyridylcarboxaldehyde; 3-Pyridylcarboxyaldehyde; NSC 8952; Nicotinealdehyde; Nicotinic aldehyde; Pyridine-3-carbaldehyde; Pyridine-5-carboxaldehyde; Rowalind; m-Formylpyridine; β-Formylpyridine; β-Pyridinecarbonaldehyde; 3-Pyridinecarboxaldehyde; Pyridine-3-carboxaldehyde

登记号

• CAS号: 500-22-1
• EC号: 207-900-4
• MDL号: MFCD00006382
• Beilstein号: 105343
• PubChem SID: 24898656; 24888036; 162067639
• PubChem CID: 10371

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45895132
• LogD (pH = 7.4): 0.46795937
• Log P: 0.46807572
• 摩尔折射率: 30.4851 cm^3
• 极化性: 11.323453 Å^3
• 极化表面积: 29.96 Å^2

分子性质

理化性质

• 溶解度: Chloroform
• 外观: clear brown-yellow liquid (clear); Pale Yellow Oil
• 熔点: ca 8°C
• 沸点: 78-81 °C/10 mmHg(lit.); 95-97°C/15mm; 95-97°C/15mm
• 闪点: 35 °C; 35°C; 60°C(140°F); 95 °F
• 密度: 1.138; 1.141; 1.141 g/mL at 20 °C(lit.)
• 折射率: 1.5490; n20/D 1.549; n20/D 1.549(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Air & Light Sensitive; Flammable/Harmful/Irritant/Corrosive/Air Sensitive/Store under Argon/Keep Cold
• RTECS编号: QS2980000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1989; UN2924
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-22-37/38-41-43; 34-43
• 安全公开号: 24-26-36/37/39-45; 26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H226-H302-H315-H317-H318-H335; H314-H318-H226-H317
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); 97%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C6H5NO

详细说明

Sigma Aldrich - P62208

包装
25, 100 g in glass bottle

Toronto Research Chemicals - P991450

3-Pyridinecarboxaldehyde is a substituted pyridine with niacin activity. 3-Pyridinecarboxaldehyde is a component of tobacco smoke.

参考文献

• Shibata, K. et al.: Bitamin, 66, 591 (1992)
• Florin, I. et al.: Toxicology, 15, 219 (1992)
• The addition to acrylonitrile, catalyzed by NaCN, is an illustrative example of the Stetter reaction: Org. Synth. Coll., 6, 866 (1988). For alternative conditions, see 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride, L08750.