3-methylpyridine-2-carbaldehyde

• ChemBase编号: 18000
• 分子式: C7H7NO
• 平均质量: 121.13658
• 单一同位素质量: 121.05276385
• SMILES: c1(ncccc1C)C=O
• Canonical SMILES: O=Cc1ncccc1C
• InChI: InChI=1S/C7H7NO/c1-6-3-2-4-8-7(6)5-9/h2-5H,1H3
• InChIKey: JDYVLWWFVYNMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylpyridine-2-carbaldehyde
• IUPAC传统名: 3-methylpyridine-2-carbaldehyde
• 别名: 3-甲基吡啶-2-甲醛; 3-甲基-2-吡啶醛; 3-Methyl-pyridine-2-carbaldehyde; 3-Methylpicolinaldehyde; 2-Formyl-3-methylpyridine; 3-Methylpyridine-2-carboxaldehyde; 3-Methylpyridine-2-carbaldehyde; 3-Methylpyridine-2-carboxaldehyde; 3-METHYL-2-PYRIDINECARBOXALDEHYDE; 3-Methylpicolinaldehyde

登记号

• CAS号: 55589-47-4
• MDL号: MFCD02181144
• PubChem SID: 160981307
• PubChem CID: 1501874

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.642078
• LogD (pH = 7.4): 1.6558614
• Log P: 1.6560402
• 摩尔折射率: 35.1411 cm^3
• 极化性: 13.09276 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 163.4 °F; 73 °C; 73.9°C; 73°C(163°F)
• 密度: 1.0795; 1.08; 1.080 g/mL at 25 °C
• 折射率: 1.538; n20/D 1.538

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 23-26-36/37-60; 26
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-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

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO

详细说明

Sigma Aldrich - 699071

包装
1 g in glass bottle