4-hydroxy-2-methoxybenzaldehyde

• ChemBase编号: 34825
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: c1(c(ccc(c1)O)C=O)OC
• Canonical SMILES: COc1cc(O)ccc1C=O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-7(10)3-2-6(8)5-9/h2-5,10H,1H3
• InChIKey: WBIZZNFQJPOKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methoxybenzaldehyde
• IUPAC传统名: 4-hydroxy-2-methoxybenzaldehyde
• 别名: 4-羟基-邻茴香醛; 4-羟基-2-甲氧基苯甲醛; 4-Hydroxy-2-methoxybenzaldehyde; 4-Hydroxy-2-methoxybenzaldehyde; 4-Hydroxy-o-anisaldehyde; 2-Formyl-5-hydroxyanisole; 4-Formyl-3-methoxyphenol; 4-Hydroxy-2-methoxybenzaldehyde 98%

登记号

• CAS号: 18278-34-7
• MDL号: MFCD00051964
• Beilstein号: 2045122
• PubChem SID: 24879461; 160998132
• PubChem CID: 519541

理论计算性质

• Acid pKa: 7.3680034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2187059
• LogD (pH = 7.4): 0.91037947
• Log P: 1.2245116
• 摩尔折射率: 41.0861 cm^3
• 极化性: 15.363701 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

• 熔点: 156-160°C; 158-159°C; 158-161 °C
• 疏水性(logP): 1.534

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Store under Argon
• 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
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: 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: ≥98.0% (HPLC); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H8O3

详细说明

Sigma Aldrich - 55543

包装
1 g in poly tube
5 g in poly bottle

Toronto Research Chemicals - H946030

A useful intermediate in the sythesis of solid phase supports for the preparation of fully protected peptide fragments.

参考文献

• Mergler, M., et al.: Tetrahedron Letters, 29, 32, 4005 (1988)