methyl pyridine-4-carboxylate

• ChemBase编号: 69824
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: C(=O)(c1ccncc1)OC
• Canonical SMILES: COC(=O)c1ccncc1
• InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
• InChIKey: OLXYLDUSSBULGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl pyridine-4-carboxylate
• IUPAC传统名: I-nicotinic acid, methyl ester
• 别名: 异烟酸甲酯; Methyl isonicotinate; 4-Pyridinecarboxylic Acid Methyl Ester; 4-Carbomethoxypyridine; 4-Methoxycarbonylpyridine; Methyl 4-Pyridinecarboxylate; NSC 18257; Methyl isonicotinate; Methyl pyridine-4-carboxylate; Isonicotinic acid methyl ester; methyl pyridine-4-carboxylate

登记号

• CAS号: 2459-09-8
• EC号: 219-456-8; 219-546-8
• MDL号: MFCD00006427
• Beilstein号: 114618
• PubChem SID: 24896816; 162035549
• PubChem CID: 227085

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7556813
• LogD (pH = 7.4): 0.75900775
• Log P: 0.75905037
• 摩尔折射率: 35.9264 cm^3
• 极化性: 13.865979 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 7 - 9°C; 8-8.5 °C(lit.); 8-8.5°C
• 沸点: 207-209 °C(lit.); 207-209°C
• 闪点: 179.6 °F; 82 °C; 82°C(180°F)
• 密度: 1.016; 1.161 g/mL at 25 °C(lit.)
• 折射率: 1.5135; n20/D 1.512(lit.); n20/D 1.514
• 疏水性(logP): 0.767

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36; 36/37/38
• 安全公开号: 26; 26-36
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H319-H227
• GHS警示性声明: P261-P305 + P351 + P338; P305+P351+P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~98%; ≥97.0% (GC); 95%; 95+%; 98%
• 级别: technical
• Empirical Formula (Hill Notation): C7H7NO2

详细说明

MP Biomedicals - 02151660

Purity: ~98%

Sigma Aldrich - M52950

包装
100 g in glass bottle

Sigma Aldrich - 58990

Caution
储存中可能变成棕色

Toronto Research Chemicals - M323340

Methyl Isonicotinate induces increased walking and take-off behaviour in western flower thrips, Frankliniella occidentalis.

参考文献

• Frey, J., et al.: Biocontrol Sci. Technol., 4, 177 (1994)
• Davidson, M., et al.: J. Economic Entomol., 102, 1468 (1994)