2-iodosylbenzoic acid

• ChemBase编号: 91435
• 分子式: C7H5IO3
• 平均质量: 264.01727
• 单一同位素质量: 263.92834202
• SMILES: [I](=O)c1c(cccc1)C(=O)O
• Canonical SMILES: O=[I]c1ccccc1C(=O)O
• InChI: InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)
• InChIKey: IFPHDUVGLXEIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-iodosylbenzoic acid
• IUPAC传统名: o-iodosobenzoic acid
• 别名: 2-亚碘酰基苯甲酸; Iodosyl benzoic acid; 2-Iodosobenzoic acid; o-IODOSOBENZOIC ACID; 2-Iodosobenzoic acid; Iodosylbenzoic acid

登记号

• CAS号: 304-91-6
• EC号: 206-159-4
• MDL号: MFCD00002401
• Beilstein号: 1939973
• PubChem SID: 162078134; 24896131
• PubChem CID: 67537

理论计算性质

• Acid pKa: 3.0489004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.003348205
• LogD (pH = 7.4): -1.0473341
• Log P: 2.4211574
• 摩尔折射率: 48.1196 cm^3
• 极化性: 19.42996 Å^3
• 极化表面积: 54.37 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: 230 °C (dec.)(lit.); ca 230°C dec.

安全信息

• 保存条件: 0°C
• 保存注意事项: Irritant; Light Sensitive
• RTECS编号: DH3056550
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-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
• 保存温度: -20°C

产品相关信息

• 纯度: 97%

详细说明

MP Biomedicals - 02102068

Crystalline
Reagent for chemical cleavage at tryptophyl and tyrosyl residues.

Sigma Aldrich - I8000

Application
For cleavage of tryptophanyl peptide bonds.

参考文献

• Mahoney, W.C., Biochemistry , 20 : 443, (1981).
• Reagent for ɑ-hydroxylation of ketones; the by-product benzoic acid is easily removed by base extraction: Tetrahedron Lett., 25, 691 (1984). For an example, see: Org. Synth. Coll., 7, 263 (1990).
• Catalyst for cleavage of toxic phosphates and reactive esters: Tetrahedron Lett., 28, 251 (1987); J. Am. Chem. Soc., 108, 788 (1986); 116, 4471 (1994).
• Probably exists as the cyclized form 1-Hydroxy-1,1-dihydro-1,2-benzodioxol-3(1H)-one; CAS registry no. [161-62-4].
• For a review of polyvalent iodine compounds, see: Chem. Rev., 96, 1123 (1996).