3-methoxybenzaldehyde

• ChemBase编号: 15439
• 分子式: C8H8O2
• 平均质量: 136.14792
• 单一同位素质量: 136.0524295
• SMILES: O=Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C=O
• InChI: InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
• InChIKey: WMPDAIZRQDCGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxybenzaldehyde
• IUPAC传统名: benzaldehyde, 3-methoxy-
• 别名: 3-甲氧基苯甲醛; 间茴香醛; 3-甲氧基苯甲醛; 3-Methoxybenzaldehyde; 3-Methoxybenzaldehyde; m-Anisaldehyde; m-ANISALDEHYDE; m-Anisaldehyde; 3-Methoxybenzaldehyde 97%; 3-Methoxybenzaldehyde

登记号

• CAS号: 591-31-1
• EC号: 209-712-8
• MDL号: MFCD00003361
• Beilstein号: 606013
• PubChem SID: 160978746; 24847920; 24902067; 24883551
• PubChem CID: 11569
• Flavis Number: 5.158

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5280769
• LogD (pH = 7.4): 1.5280769
• Log P: 1.5280769
• 摩尔折射率: 39.1052 cm^3
• 极化性: 14.736923 Å^3
• 极化表面积: 26.3 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

• 沸点: 100-103 °C/10 mmHg; 101-103°C/10mm; 140-143°C/50mm; 143 °C/50 mmHg(lit.); 231-233°C
• 闪点: 113 °C; 121 °C; 121°C; 121°C(250°F); 235.4 °F; 249.8 °F
• 密度: 1.117; 1.117 g/mL at 20 °C(lit.); 1.118
• 折射率: 1.5530; n20/D 1.553; n20/D 1.553(lit.)

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Store under Argon/Air Sensitive
• RTECS编号: BZ2605000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280G-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

产品相关信息

• 纯度: ≥97%; ≥97.0% (GC); 97%; 98%
• 级别: purum
• 线性分子式: CH3OC6H4CHO

详细说明

MP Biomedicals - 05210718

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129658

包装
25, 100 g in poly bottle

Sigma Aldrich - W513105

General description
This material may darken on storage
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

参考文献

• Lithiation and methylation normally gives a mixture of 2-, 4- and 6-methyl derivatives. Systematic study has found that using PhLi and trimethylethylenediamine increases the degree of 2-lithiation to 96%: J. Org. Chem., 54, 3730 (1989).