2-iodoaniline

• ChemBase编号: 8572
• 分子式: C6H6IN
• 平均质量: 219.02301
• 单一同位素质量: 218.9544972
• SMILES: c1ccc(c(c1)N)I
• Canonical SMILES: Nc1ccccc1I
• InChI: InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
• InChIKey: UBPDKIDWEADHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-iodoaniline
• IUPAC传统名: 2-iodoaniline
• 别名: 2-碘苯胺; 2-Iodoaniline; o-IODOANILINE; 2-Iodoaniline 98+%; 2-Iodoaniline

登记号

• CAS号: 615-43-0
• EC号: 210-426-0
• MDL号: MFCD00007680
• Beilstein号: 2204899
• PubChem SID: 24880885; 160971879; 24896101
• PubChem CID: 11995

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.070851
• LogD (pH = 7.4): 2.0732338
• Log P: 2.0732644
• 摩尔折射率: 44.1209 cm^3
• 极化性: 16.62872 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 53-57°C; 53-58°C; 55-57 °C; 55-58 °C(lit.); 55-58°C
• 闪点: >110°C(230°F); 113 °C; 113°C; 235.4 °F

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon; IRRITANT, LIGHT SENSITIVE, TOXIC; Light Sensitive
• 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: 20/21/22-36/37/38; 20/21/22-37/38
• 安全公开号: 26-36/37; 36/37
• TSCA收录: true; 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H311-H332-H315-H319-H335; H302-H312-H315-H332-H335
• GHS警示性声明: P261-P280; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98%; 98+%
• 级别: purum
• 线性分子式: IC6H4NH2

详细说明

MP Biomedicals - 05211811

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I7004

包装
5, 25 g in glass bottle

参考文献

• Quinolines may be synthesized by Pd-catalyzed reaction with allyl alcohols: Tetrahedron Lett., 32, 569 (1991).
• Under similar conditions, ketones with an ɑ-methylene group also give indole derivatives: J. Org. Chem., 62, 2676 (1997).
• Reacts with unsymmetrical acetylenes in the presence of Palladium(II) acetate, 10516, to give indoles substituted at the 2- and/or 3-positions: J. Am. Chem. Soc., 113, 6689 (1991):