3,5-dibromo-4-hydroxybenzonitrile

• ChemBase编号: 126262
• 分子式: C7H3Br2NO
• 平均质量: 276.91282
• 单一同位素质量: 274.85813772
• SMILES: Brc1cc(C#N)cc(Br)c1O
• Canonical SMILES: N#Cc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
• InChIKey: UPMXNNIRAGDFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dibromo-4-hydroxybenzonitrile
• IUPAC传统名: sabre
• 别名: 溴苯腈; 3,5-二溴-4-羟基苄腈; 溴苯腈; Bromoxynil; 3,5-Dibromo-4-hydroxybenzonitrile; 3,5-Dibromo-4-hydroxybenzonitrile; 1-Cyano-3,5-dibromo-4-hydroxybenzene; 2,6-Dibromo-4-cyanophenol; 4-Cyano-2,6-dibromophenol; 4-Hydroxy-3,5-dibromobenzonitrile; Brominal; Brominil; Broxynil; Labuctril; Labuctril 25; ME 4 Brominal; Pardner; S 2132; Sabre; Toplan; Bromoxynil; Bromoxynil; 3,5-DibroMo-4-hydroxybenzonitrile

登记号

• CAS号: 1689-84-5
• EC号: 216-882-7
• MDL号: MFCD00002153
• Beilstein号: 2364039
• PubChem SID: 162220601; 24868822; 24853945
• PubChem CID: 15531
• CHEBI ID: 17192
• CHEMBL: 453905
• Chemspider ID: 14775
• KEGG ID: C04178
• 维基百科标题: Bromoxynil

理论计算性质

• Acid pKa: 5.1129975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5357175
• LogD (pH = 7.4): 1.1908317
• Log P: 3.063282
• 摩尔折射率: 49.0061 cm^3
• 极化性: 18.786266 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: 189-191 °C(lit.)

安全信息

• RTECS编号: DI3150000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly 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: 63-25-26-43-50/53
• 安全公开号: 27-28-36/37-45-60-61-63
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H317-H330-H361d-H410
• GHS警示性声明: P260-P273-P280-P284-P301 + P310-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 98%
• 级别: PESTANAL®, analytical standard
• 线性分子式: Br2C6H2(OH)CN

详细说明

Sigma Aldrich - 45355

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

Toronto Research Chemicals - B689175

Bromoxynil is a nitrile herbicide. Bromoxynil is effective in post-emergent control of broad leaf weeds in cereal, corn, sorghum, onions, flax, mint, turf, and on non-cropland.

参考文献

• Bhattacharya, S.P. et al.: Pesticides, 22, 7 (1988)
• Culpepper, A.S. et al.: Weed Technol., 12, 554 (1988)
• Rosales-Robles, E. et al.: Weed Technol., 19, 385 (1988)