1-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 89572
• 分子式: C9H10O2
• 平均质量: 150.1745
• 单一同位素质量: 150.06807956
• SMILES: O=C(c1c(cccc1)OC)C
• Canonical SMILES: COc1ccccc1C(=O)C
• InChI: InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3
• InChIKey: DWPLEOPKBWNPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: ethanone, 1-(2-methoxyphenyl)-
• 别名: 2-乙酰茴香醚; 2′-甲氧基苯乙酮; 2'-甲氧基苯乙酮; o-ACETANISOLE; 1-(2-methoxyphenyl)ethanone; 2-Acetylanisole; 2′-Methoxyacetophenone; 2'-Methoxyacetophenone; 2'-Methoxyacetophenone

登记号

• CAS号: 579-74-8
• EC号: 209-446-2
• MDL号: MFCD00008725
• Beilstein号: 1100602
• PubChem SID: 24897321; 24883501; 162076447
• PubChem CID: 68481
• FEMA编号: 4163
• Flavis Number: 7.254

理论计算性质

• Acid pKa: 15.630026
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3732221
• LogD (pH = 7.4): 1.3732221
• Log P: 1.3732221
• 摩尔折射率: 42.924 cm^3
• 极化性: 16.579353 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: 119-120°C/10mm; 131 °C/18 mmHg(lit.); 131°C/18mm
• 闪点: 108°C; 108°C(226°F); 109 °C; 228.2 °F
• 密度: 1.09; 1.09 g/mL at 25 °C(lit.); 1.090
• 折射率: 1.5393; n20/D 1.5393(lit.); n20/D 1.540
• 感官: earthy; medicinal

安全信息

• 保存注意事项: Harmful; Light Sensitive
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319
• GHS警示性声明: 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: ≥98.0% (GC); 98%; 99%
• 级别: purum
• 线性分子式: CH3OC6H4COCH3

详细说明

MP Biomedicals - 05201409

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M9203

包装
25, 100 g in glass bottle

Sigma Aldrich - W416301

Application
可溶于：乙醇

参考文献

• A method for the O-alkyl cleavage of ortho-alkoxyaldehydes or ketones is illustrated by the reaction with the N-lithio-derivative of 1-Methylpiperazine, A10837, to give 2-hydroxyacetophenone: Synth. Commun., 18, 191 (1988).