5-nitro-1-benzofuran-2-carboxylic acid

• ChemBase编号: 8803
• 分子式: C9H5NO5
• 平均质量: 207.1397
• 单一同位素质量: 207.01677227
• SMILES: c1(ccc2c(c1)cc(o2)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO5/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
• InChIKey: LZKWLHXJPIKJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitro-1-benzofuran-2-carboxylic acid
• IUPAC传统名: 5-nitro-1-benzofuran-2-carboxylic acid
• 别名: 5-硝基苯并呋喃-2-甲酸; 5-Nitro-1-benzofuran-2-carboxylic acid; 5-Nitrobenzofuran-2-carboxylic acid; 2-Carboxy-5-nitrobenzofuran; 5-Nitro-2-benzofurancarboxylic acid; 5-Nitrobenzofuran-2-carboxylic acid

登记号

• CAS号: 10242-12-3
• MDL号: MFCD00060513
• PubChem SID: 160972110
• PubChem CID: 1477128

理论计算性质

• Acid pKa: 3.0920947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72802764
• LogD (pH = 7.4): -1.8126472
• Log P: 1.6499374
• 摩尔折射率: 48.3533 cm^3
• 极化性: 19.00212 Å^3
• 极化表面积: 93.58 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

• 熔点: 271 - 273°C; 274-275°C; 279-284 °C; 290 - 292 °C
• 疏水性(logP): 2.345

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 22-36
• 安全公开号: 26
• TSCA收录: false
• 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

产品相关信息

• 纯度: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H5NO5

详细说明

Sigma Aldrich - 716383

包装
1 g in glass bottle
Application
Reactant for:
• Preparation of arylarylamidobenzofurans via Curtius rearrangement followed by bromination and Suzuki reaction1
• Synthesis and antibacterial evaluation of nitazoxanide-based analogs2
• Preparation of Melanin-Concentrating Hormone Receptor 1 antagonist3
• Synthesis of benzoyl and cinnamoyl nitrogen mustard derivatives of benzoheterocyclic analogs of tallimustine as antitumor agents4