3-methoxyphenol

• ChemBase编号: 107700
• 分子式: C7H8O2
• 平均质量: 124.13722
• 单一同位素质量: 124.0524295
• SMILES: COc1cccc(O)c1
• Canonical SMILES: COc1cccc(c1)O
• InChI: InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
• InChIKey: ASHGTJPOSUFTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxyphenol
• IUPAC传统名: 3-methoxyphenol
• 别名: 3-羟基苯甲醚; 间苯二酚单甲醚; 3-甲氧基苯酚; 3-Hydroxyanisol; Resorcinol monomethyl ether; 3-Methoxyphenol; 3-methoxyphenol; m-METHOXYPHENOL; m-Methoxyphenol; 1-Hydroxy-3-methoxybenzene; 3-Hydroxyanisole; NSC 21735; Resorcinol Methyl Ether; m-Guaiacol; m-Hydroxyanisol; m-Hydroxyanisole; m-Methoxyphenol

登记号

• CAS号: 150-19-6
• EC号: 205-754-6
• MDL号: MFCD00002267
• Beilstein号: 1209898
• PubChem SID: 162094093; 24859737
• PubChem CID: 9007

理论计算性质

• Acid pKa: 9.491317
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5119652
• LogD (pH = 7.4): 1.5085255
• Log P: 1.5120093
• 摩尔折射率: 34.5021 cm^3
• 极化性: 13.447871 Å^3
• 极化表面积: 29.46 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

• 溶解度: Chloroform; Methanol
• 外观: Clear Yellow Oil; Oil
• 熔点: -18°C
• 沸点: 113-115 °C/5 mmHg(lit.); 244°C
• 闪点: 112 °C; 124°C(255°F); 233.6 °F
• 密度: 1.131 g/mL at 25 °C(lit.); 1.140
• 折射率: 1.5520; n20/D 1.552; n20/D 1.552(lit.)

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: SL7524000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2810; UN2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20/21/22-36/38-41; 20/21/22-37/38-41; R:22-36
• 安全公开号: 26-36/37/39; S:26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H302 + H332-H311-H315-H318; H311-H302-H332-H315-H335-H318
• GHS警示性声明: P261-P305+P351+P338-P361-P302+P352-P405-P501A; P280-P305 + P351 + P338-P312
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: ≥97.0% (GC); 95+%; 96%; 97%
• 级别: purum
• 线性分子式: CH3OC6H4OH

详细说明

MP Biomedicals - 05204642

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 328456

包装
25, 100 g in glass bottle

Sigma Aldrich - 83632

Caution
储存时可能由黄色变为红色

Toronto Research Chemicals - M265305

A phenol derivative with used as catalysts and as building blocks in synthesis of organic compounds such as antioxidants.

参考文献

• Dittmar, T. et al.: Chem. Ingen. Tech. et al.: 76, 1167 (2004)
• Vad, N.M. et al.: Chem.-Biol. Interact., 183, 462 (2004)