2-iodobenzoic acid

• ChemBase编号: 11731
• 分子式: C7H5IO2
• 平均质量: 248.01787
• 单一同位素质量: 247.9334274
• SMILES: c1ccc(c(c1)C(=O)O)I
• Canonical SMILES: OC(=O)c1ccccc1I
• InChI: InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
• InChIKey: CJNZAXGUTKBIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-iodobenzoic acid
• IUPAC传统名: 2-iodobenzoic acid
• 别名: 2-碘苯甲酸; 邻碘苯甲酸; 2-Iodo benzoic acid; 2-Iodobenzoic acid; o-Iodobenzoic acid; 2-Iodobenzoic acid; 2-Iodobenzoic acid 98%; 2-Iodobenzoic acid; o-IODOBENZOIC ACID; o-Iodobenzoic Acid; 2-Carboxyphenyl Iodide; NSC 3772; 3-Iodobenzenecarboxylic Acid; NSC 176131; NSC 74693; m-Carboxyiodobenzene; m-Iodobenzoic Acid; 3-Iodobenzoic Acid

登记号

• CAS号: 88-67-5; 618-51-9
• EC号: 201-850-7
• MDL号: MFCD00002419
• Beilstein号: 1861406
• 默克索引号: 145030
• PubChem SID: 24880558; 24866223; 24896125; 160975038
• PubChem CID: 6941
• CHEBI ID: 287979
• CHEMBL: 112424
• Chemspider ID: 6675
• 维基百科标题: 2-Iodobenzoic_acid

理论计算性质

• Acid pKa: 3.3004298
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.377326
• LogD (pH = 7.4): -0.86623657
• Log P: 2.5597732
• 摩尔折射率: 46.6767 cm^3
• 极化性: 17.974607 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: White Solid
• 熔点: 159-162°C; 160-162 °C(lit.); 160-164°C; 161-162°C; 161-164 °C; 162°C; 162-163 °C; 162-163°C; 186-187°C
• 密度: 2.250

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 保存注意事项: Irritant; IRRITANT, LIGHT SENSITIVE; Light Sensitive
• RTECS编号: DH2975000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 22-37/38-41
• 安全公开号: 26-36/37-60; 26-39
• TSCA收录: true; 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0% (GC); ≥99%; 97%; 98%; 98+%
• 级别: purum
• 燃烧残渣: ≤0.5%
• 提纯方法: sublimation
• 线性分子式: IC6H4CO2H

详细说明

MP Biomedicals - 02151350

Light yellow crystals
Reagent for detection of SH-groups in proteins.

MP Biomedicals - 05207875

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 57730

Other Notes
用于制备碘苯甲酸的原料，这是一种有用的氧化剂。醇的保护基团，该酯经氧化裂解1

Sigma Aldrich - 418463

包装
1, 5 g in glass bottle

Sigma Aldrich - I7675

包装
25, 100 g in poly bottle

参考文献

• Can be used to protect alcohols as their 2-iodobenzoates by DCC coupling. The group is removed by oxidation with chlorine under basic conditions: Tetrahedron Lett., 28, 5005 (1987).
• In the presence of Tetrakis(triphenylphosphine)palladium(0), 10548, and zinc chloride, undergoes cyclization with terminal acetylenes to give isocoumarins: J. Org. Chem., 60, 3711 (1995):
  
• For related reactions, see 4,4-Dimethyl-2-pentyne, L10210, 2-Iodoaniline, A13059 and 2-Iodophenol, A13599.