2-hydroxy-3-methoxybenzaldehyde

• ChemBase编号: 69631
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: C(=O)c1c(O)c(ccc1)OC
• Canonical SMILES: COc1cccc(c1O)C=O
• InChI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3
• InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methoxybenzaldehyde
• IUPAC传统名: O-vanillin
• 别名: 2-羟基-3-甲氧基苯甲醛; 2-香草醛; 3-甲氧基水杨醛; 邻香草醛; 2-羟基-3-甲氧基苯甲醛; o-Vanillin; 2-Vanillin; 3-Methoxy-2-hydroxybenzaldehyde; 3-Methoxysalicyladehyde; 6-Formyl-2-methoxyphenol; 6-Formylguaiacol; NC 005; NSC 2150; 2-Vanillin; 2-HYDROXY-3-METHOXYBENZALDEHYDE; 2-Hydroxy-m-anisaldehyde; o-Vanillin; o-Vanillin; 3-Methoxysalicylaldehyde; Ortho-Vanillin; 2-Hydroxy-3-methoxybenzaldehyde; o-VANILLIN; 3-Methoxysalicylaldehyde; 2-Hydroxy-3-methoxybenzaldehyde

登记号

• CAS号: 148-53-8
• EC号: 205-715-3
• MDL号: MFCD00003322
• Beilstein号: 471913
• PubChem SID: 162035357; 24890053; 24890054; 24847429
• PubChem CID: 8991
• CHEMBL: 13859
• Chemspider ID: 21105848
• 维基百科标题: Ortho-Vanillin

理论计算性质

• Acid pKa: 8.935504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8743535
• LogD (pH = 7.4): 1.8621377
• Log P: 1.8745116
• 摩尔折射率: 41.0861 cm^3
• 极化性: 15.365694 Å^3
• 极化表面积: 46.53 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

• 外观: Yellow, fibrous solid
• 熔点: 40°C; 40–42 °C (313–315 K); 40-42 °C(lit.); 40-42°C; 40-42°C; 41-45 °C; 43-45 °C
• 沸点: 265°C; 265–266 °C (458–459 K); 265-266 °C(lit.); 265-266°C; 265-266°C
• 闪点: >110 °C; 113 °C; 235.4 °F

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Air Sensitive; IRRITANT
• RTECS编号: CU6530000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:36/37/38; R20 R21 R22 R36 R37 R38
• 安全公开号: 23-36; 26-36/37; S:20-25-26-37/39; S26 S36 S37 S39
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: May cause irritation to skin,; eyes, and respiratory tract
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC); ≥98.5% (HPLC); 95+%; 98%; 99%
• 级别: puriss.; purum
• 线性分子式: CH3OC6H3-2-(OH)CHO
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02158286

Crystalline

MP Biomedicals - 05202206

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 120804

包装
10, 100, 500 g in glass bottle

Toronto Research Chemicals - V097400

A positional isomer of Vanillin. o-Vanillin is a more potent antioxidant than Vanillin. Used in the synthesis of Veralipride (V122500).

参考文献

• Davies, M., et al.: Biochem. J., 255, 513 (1988)
• Tamai, K., et al.: Mutat. Res., 268, 231 (1988)
• Wang, M., et al.: J. Agric. Food Chem., 47, 3974 (1988)