4-hydroxy-3-iodo-5-nitrobenzonitrile

• ChemBase编号: 156958
• 分子式: C7H3IN2O3
• 平均质量: 290.01479
• 单一同位素质量: 289.91883997
• SMILES: c1c(cc(c(c1[N+](=O)[O-])O)I)C#N
• Canonical SMILES: N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H
• InChIKey: SGKGVABHDAQAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-iodo-5-nitrobenzonitrile
• IUPAC传统名: nitroxynil
• 别名: 4-羟基-3-碘代-5-硝基苯甲腈; 硝羟碘苄腈; 硝碘酚腈; 4-Hydroxy-3-iodo-5-nitrobenzonitrile; Nitroxynil; Nitroxinil; 4-hydroxy-3-iodo-5-nitrobenzonitrile; 2-Iodo-4-cyano-6-nitrophenol; 3-Iodo-5-nitro-4-hydroxybenzonitrile; 3-Nitro-4-hydroxy-5-iodobenzonitrile; 3-Nitro-5-iodo-4-hydroxybenzonitrile; 4-Cyano-2-iodo-6-nitrophenol; M and B 10755; Nitroxinil

登记号

• CAS号: 1689-89-0
• EC号: 216-884-8
• MDL号: MFCD00070776
• PubChem SID: 24860873; 162251095
• PubChem CID: 15532

理论计算性质

• Acid pKa: 3.741668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.846337
• LogD (pH = 7.4): 0.45749903
• Log P: 2.3947053
• 摩尔折射率: 54.4477 cm^3
• 极化性: 20.176832 Å^3
• 极化表面积: 89.84 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; Methanol
• 外观: Yellow Solid
• 熔点: 135-137°C
• 疏水性(logP): 2.372

安全信息

• 保存条件: Refrigerator
• RTECS编号: DI4600000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38-43
• 安全公开号: 26-36/37-45
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H315-H317-H319-H335-H400
• GHS警示性声明: P261-P273-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 95%
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C7H3IN2O3

详细说明

Sigma Aldrich - 34088

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - N597900

Nitroxynil is an anthelmintic used in the treatment of liver fluke. Nitroxynil is used for the treatment of fascioliasis in cattle and sheep.

参考文献

• Alvinerie, M., et al.: J. Vet. Pharmacol. Ther., 14, 170 (1991)
• Whelan, M., et al.: J. Agric. Food Chem., 58, 12204 (1991)