4-hydroxy-3,5-diiodobenzonitrile

• ChemBase编号: 86429
• 分子式: C7H3I2NO
• 平均质量: 370.91376
• 单一同位素质量: 370.83040972
• SMILES: N#Cc1cc(c(c(c1)I)O)I
• Canonical SMILES: N#Cc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
• InChIKey: NRXQIUSYPAHGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3,5-diiodobenzonitrile
• IUPAC传统名: ioxynil
• 别名: 4-羟基-3,5-二碘苄腈; 碘苯腈; 3,5-二碘-4-羟基苯甲腈; 2,6-Diiodo-4-cyanophenol; 3,5-Diiodo-4-hydroxybenzonitrile; 4-Cyano-2,6-diiodophenol; Actril; Bentrol; CA 69-15; Certrol; Cipotril; Exp 30004A; Ioksynil; Ioxynil; Joxynil; MB 8873; Toxynil; Trevespan; 3,5-Diiodo-4-hydroxybenzonitrile; 4-hydroxy-3,5-diiodobenzonitrile; 4-Hydroxy-3,5-diiodobenzonitrile; Ioxynil; 4-Hydroxy-3,5-diiodobenzonitrile

登记号

• CAS号: 1689-83-4
• EC号: 216-881-1
• MDL号: MFCD00016422
• Beilstein号: 2364041
• PubChem SID: 24862183; 162073545
• PubChem CID: 15530

理论计算性质

• Acid pKa: 5.6092486
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1365912
• LogD (pH = 7.4): 1.7637402
• Log P: 3.3836656
• 摩尔折射率: 60.4855 cm^3
• 极化性: 23.569996 Å^3
• 极化表面积: 44.02 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: 200-207°C

安全信息

• 保存注意事项: Light Sensitive
• RTECS编号: DI4025000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 2811; UN3439
• 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): 2; III
• 危险公开号: 21-23/25-36-48/22-50/53-63; 63-21-23/25-36-48/22-50/53
• 安全公开号: 36/37-45-60-61-63
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H312-H319-H331-H361d-H373-H410; H301-H331-H312-H319-H361-H373-H400-H410
• GHS警示性声明: P260-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

产品相关信息

• 纯度: 97%
• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H3I2NO

详细说明

Sigma Aldrich - 36131

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D455160

3,5-Diiodo-4-hydroxybenzonitrile is used in the preparation of herbicides Bromoxynil and Ioxynil.

参考文献

• Andreasen, C., et al.: Weed Res., 46, 503 (2006)
• Mithila, J., et al.: Weed Sci., 56, 12 (2006)