4-nitrophenyl acetate

• ChemBase编号: 102264
• 分子式: C8H7NO4
• 平均质量: 181.14548
• 单一同位素质量: 181.03750771
• SMILES: CC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
• InChIKey: QAUUDNIGJSLPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl acetate
• IUPAC传统名: P-nitrophenylacetate
• 别名: 4-硝基苯基乙酸酯; 4-Nitrophenyl acetate; Acetic acid 4-nitrophenyl ester; p-NITROPHENYL ACETATE; 4-Nitrophenyl acetate; 4-Nitrophenyl acetate

登记号

• CAS号: 830-03-5
• EC号: 212-593-5
• MDL号: MFCD00007326
• Beilstein号: 515874
• PubChem SID: 24869663; 24897853; 162089561
• PubChem CID: 13243

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.520491
• LogD (pH = 7.4): 1.520491
• Log P: 1.520491
• 摩尔折射率: 43.5109 cm^3
• 极化性: 16.708652 Å^3
• 极化表面积: 69.44 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

• 熔点: 75-77 °C(lit.); 77-79 °C; 77-79°C; 77-79°C

安全信息

• 保存条件: 0°C
• RTECS编号: AJ1150000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... PON1(5444)

产品相关信息

• 纯度: ≥99.0% (GC); 95+%; 98+%
• 线性分子式: CH3CO2C6H4NO2

详细说明

MP Biomedicals - 02100888

Off-white crystals
Used with iodoacetic acid for reductive cleavage of methionine-containing peptides. Also a chromogenic esterase substrate.

Sigma Aldrich - N8130

包装
5, 10, 25, 100 g in poly bottle
Substrates
Chromogenic esterase substrate.

Sigma Aldrich - 46021

Other Notes
Activated acetate; reagent for acetylations. Substrate for carboxy-esterase1; Substrate for the determination of lipase2

参考文献

• Reagent for the N-acylation of amines, e.g. basic amino acids: Can. J. Chem., 43, 991 (1965); 46, 1047 (1968).