2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

• ChemBase编号: 127675
• 分子式: C14H17Cl2N3O
• 平均质量: 314.21028
• 单一同位素质量: 313.07486754
• SMILES: CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
• Canonical SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
• InChI: InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
• InChIKey: STMIIPIFODONDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
• IUPAC系统名: 2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
• IUPAC传统名: hexaconazole
• 别名: (RS)-2-(2,4-二氯苯基)-1-(1H-1,2,4-三唑-1-基)-己-2-醇; 己唑醇; Hexaconazole; (±)-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-hexanol; Hexaconazol; α-Butyl-α-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol; (±)-Hexaconazole; Anvil L; Blin Exa; Canvil; Clortriafol; Contaf; Contaf 5EC; Contaf Plus; FD 4053; Flowmax 5SC; Hexaconazole; PC 1002; PP 523; R 154523; RS-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol; Ranvil; Sitara; TDP

登记号

• CAS号: 79983-71-4
• EC号: 413-050-7
• MDL号: MFCD00144441
• Beilstein号: 8328399
• PubChem SID: 24861166; 162221993
• PubChem CID: 66461
• Chemspider ID: 59833
• KEGG ID: C18466
• 医学主题词(MeSH): Hexaconazole
• 维基百科标题: Hexaconazole

理论计算性质

• Acid pKa: 13.348161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7088196
• LogD (pH = 7.4): 3.7090468
• Log P: 3.7090502
• 摩尔折射率: 92.6844 cm^3
• 极化性: 31.218092 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White crystalline solid
• 熔点: 111°C

安全信息

• RTECS编号: XZ4803200
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-43-51/53; R22, R43, R51/53
• 安全公开号: 24-37-61; S24, S37, S61
• GHS危险品标识: GHS environment; GHS exclamation mark; GHS07; GHS09
• GHS警示词: Warning
• 半数致死量: 6071 mg/kg (oral, female rat)
• GHS危险声明: 302, 317, 411; H302-H317-H411
• GHS警示性声明: 273, 280; P273-P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17Cl2N3O

详细说明

Sigma Aldrich - 34348

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

Toronto Research Chemicals - H293555

Hexaconazole is a systematic fungicide of the triazole class. Hexaconazole has a broad spectrum antifungal activity and is commonly used in the control of apple, coffee and peanut diseases.

参考文献

• Brown, M.C. et al.: Bright. Crop Prot. Conf. Pest. Dis., 1, 229 (1988)
• Gozzo, F. et al.: Pest. Biochem. Physiol., 40, 68 (1988)