iodobenzene

• ChemBase编号: 2001
• 分子式: C6H5I
• 平均质量: 204.00837
• 单一同位素质量: 203.94359816
• SMILES: Ic1ccccc1
• Canonical SMILES: Ic1ccccc1
• InChI: InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: SNHMUERNLJLMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: iodobenzene
• IUPAC传统名: iodophenyl
• 别名: 碘苯; Iodobenzene; Phenyl iodide; Iodobenzene; Iodophenyl

登记号

• CAS号: 591-50-4
• EC号: 209-719-6
• MDL号: MFCD00001029
• Beilstein号: 1446140
• 默克索引号: 145029
• PubChem SID: 46507103; 24896121; 24880561; 160965456
• PubChem CID: 11575
• CHEMBL: 116296
• Chemspider ID: 11087
• DrugBank ID: DB02252
• 维基百科标题: Iodobenzene

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.9021902
• LogD (pH = 7.4): 2.9021902
• Log P: 2.9021902
• 摩尔折射率: 39.4205 cm^3
• 极化性: 15.444966 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -3.15
• 溶解度: 1.45e-01 g/l

分子性质

理化性质

• 熔点: -29 °C; -29 °C(lit.); -31°C; -31°C
• 沸点: 188 °C; 188 °C(lit.); 188-189°C; 188-189°C
• 闪点: 170.6 °F; 74°C; 74°C(165°F); 77 °C
• 密度: 1.823 g/mL at 25 °C(lit.); 1.826; 1.830 g/mL at 20 °C; 1.831 g/cm^3
• 折射率: 1.6200; n20/D 1.62(lit.); n20/D 1.620

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold; Light Sensitive
• RTECS编号: DA3390000
• 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: 20/22; 22-36
• 安全公开号: 23-36; 26-36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319; H302-H332
• GHS警示性声明: P261-P280F; P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥99.0% (GC); 97%; 98%
• 级别: puriss.
• 其他组分: silver wool as stabilizer
• Empirical Formula (Hill Notation): C6H5I

详细说明

DrugBank - DB02252

Drug information: experimental

Sigma Aldrich - I7632

包装
5, 100, 500 g in glass bottle

参考文献

• Active methylene compounds undergo CuI-catalyzed phenylation in DMSO: J. Org. Chem., 58, 7606 (1993).
• In the presence of Pd catalysts, couples with a wide range of acrylic species or allylic alcohols in the Heck reaction. For example (2-methyl-2-propen-1-ol), see: Org. Synth. Coll., 7, 361 (1990).
• For an extensive collection of the synthetically-useful reactions of iodoaromatics, see: Synthesis, 923 (1988).