4-nitrobenzaldehyde

• ChemBase编号: 75837
• 分子式: C7H5NO3
• 平均质量: 151.1195
• 单一同位素质量: 151.02694303
• SMILES: O=Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
• InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrobenzaldehyde
• IUPAC传统名: 4-nitrobenzaldehyde
• 别名: 对硝基苯甲醛; 4-硝基苯甲醛; p-NITROBENZALDEHYDE; p-Nitrobenzaldehyde; 4-Nitrobenzaldehyde; 4-Nitrobenzaldehyde

登记号

• CAS号: 555-16-8
• EC号: 209-084-5
• MDL号: MFCD00007346
• Beilstein号: 386796
• 默克索引号: 146587
• PubChem SID: 162040755; 24886452; 24847946
• PubChem CID: 541
• CHEMBL: 164236
• Chemspider ID: 526
• 维基百科标题: 4-Nitrobenzaldehyde

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6257323
• LogD (pH = 7.4): 1.6257323
• Log P: 1.6257323
• 摩尔折射率: 38.9625 cm^3
• 极化性: 14.139402 Å^3
• 极化表面积: 60.21 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

• 外观: slightly yellowish crystalline powder
• 熔点: 103 - 106°C (source); 103-106 °C; 103-106 °C(lit.); 103-106°C; 104-106 °C; 104-106°C
• 密度: 1.496

安全信息

• 保存注意事项: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• RTECS编号: CU7350000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38; 36-43-52/53; R:36/37/38; R36 R43 R52/53
• 安全公开号: 26-36/37-61; 26-37; S:20-25-26-37/39; S26 S36/37 S61
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: 317, 319; H315-H319-H335; H317-H319
• GHS警示性声明: 280, 305+351+338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC); ≥99.0%; ≥99.0% (HPLC); 98%; 99%
• 级别: purum
• 燃烧残渣: ≤0.05%
• 品质说明: for spectrophotometric det. of amino sugars
• 线性分子式: O2NC6H4CHO

详细说明

MP Biomedicals - 05212202

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130176

包装
10, 25, 100 g in glass bottle

Sigma Aldrich - 72800

Other Notes
分光光度法测定氨基碳水化合物的试剂1

参考文献

• 1,3-Oxathiolanes (see 2-Mercaptoethanol, A15890) can be selectively cleaved in the presence of dithioacetals using 4-nitrobenzaldehyde catalyzed by TMS-OTf: J. Chem. Soc., Chem. Commun., 1937 (1994). This combination has been used for conversion of thioketones to ketones: Tetrahedron Lett., 36, 2277 (1995).