methyl 2-phenylacetate

• ChemBase编号: 123411
• 分子式: C9H10O2
• 平均质量: 150.1745
• 单一同位素质量: 150.06807956
• SMILES: C(=O)(Cc1ccccc1)OC
• Canonical SMILES: COC(=O)Cc1ccccc1
• InChI: InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: CRZQGDNQQAALAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-phenylacetate
• IUPAC传统名: methyl phenylacetate
• 别名: 苯乙酸甲酯; methyl 2-phenylacetate; Methyl phenylacetate; Methyl 2-phenyl acetate; Methyl benzene acetate; Methyl phenylacetate; Phenylacetic acid methyl ester

登记号

• CAS号: 101-41-7
• EC号: 202-940-9
• MDL号: MFCD00008453
• Beilstein号: 878795
• 默克索引号: 147268
• PubChem SID: 24846797; 24901297; 162217764; 24887319
• PubChem CID: 7559
• FEMA编号: 2733
• 维基百科标题: Methyl_phenylacetate
• 欧洲委员会编号: 2155
• Flavis Number: 9.783

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7568882
• LogD (pH = 7.4): 1.7568882
• Log P: 1.7568882
• 摩尔折射率: 42.1347 cm^3
• 极化性: 16.612457 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 2070 mg/L in water
• 外观: Colorless liquid
• 熔点: 50 °C
• 沸点: 218 °C(lit.); 218 °C; 218-220°C
• 闪点: 195.8 °F; 85°C(185°F); 90.6 °C; 91 °C
• 密度: 1.055 g/cm^3 (± 0.06); 1.066 g/mL at 20 °C(lit.); 1.067
• 折射率: 1.505 (± 0.02) at 20 °C; 1.5070; n20/D 1.503(lit.); n20/D 1.507
• 蒸汽压: 17.3 Pa
• 感官: honey; jasmine; sweet

安全信息

• RTECS编号: AJ3175000
• 德国WGK号: 2
• TSCA收录: 是
• NFPA704:
  

  2

  1

  0
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

产品相关信息

• 纯度: ≥98%; ≥99%; ≥99.0% (GC); 99%
• 级别: FG; Halal; Kosher; NI; purum; ReagentPlus®
• 线性分子式: C6H5CH2CO2CH3

详细说明

Sigma Aldrich - 108057

包装
100 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - W273309

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum