4-hydroxy-3-[3-(4-{[4-(trifluoromethyl)phenyl]methoxy}phenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2H-chromen-2-one

• ChemBase编号: 156350
• 分子式: C33H25F3O4
• 平均质量: 542.5444096
• 单一同位素质量: 542.17049394
• SMILES: c1ccc2c(c1)CC(CC2c1c(c2ccccc2oc1=O)O)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=c1oc2ccccc2c(c1C1CC(Cc2c1cccc2)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2
• InChIKey: KKBGNYHHEIAGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-[3-(4-{[4-(trifluoromethyl)phenyl]methoxy}phenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2H-chromen-2-one
• IUPAC传统名: stratgem
• 别名: 氟鼠灵; Flocoumafen; 4-Hydroxy-3-[1,2,3,4-tetrahydro-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-naphthalenyl]-2H-1-benzopyran-2-one; Storm; WL 108366; Flocoumafen

登记号

• CAS号: 90035-08-8
• EC号: 421-960-0
• MDL号: MFCD01662724
• PubChem SID: 162250488
• PubChem CID: 54698175

理论计算性质

• Acid pKa: 6.324253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.589936
• LogD (pH = 7.4): 6.5473084
• Log P: 7.6504927
• 摩尔折射率: 146.5757 cm^3
• 极化性: 55.01284 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 23 °C; 73.4 °F

安全信息

• RTECS编号: DJ3100300
• 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): 1
• 危险公开号: 26/27/28-48/23/24/25-50/53
• 安全公开号: 28-36/37/39-45-60-61
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330-H372-H410
• GHS警示性声明: P273-P314-P501
• 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 1

产品相关信息

• 级别: PESTANAL®, analytical standard
• 简要说明: mixture of isomers
• Empirical Formula (Hill Notation): C33H25F3O4

详细说明

Sigma Aldrich - 34084

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

Toronto Research Chemicals - F401500

Flocoumafen is a second generation anticoagulant rodenticide. Flocoumafen is extremely effective against strains of pest rodents resistant to conventional anticoagulants. Flocoumafen is highly toxic and is used strictly in sewers and indoors in some place

参考文献

• Bowler, D.J. et al.: Br. Crop Prot. Conf. Pests Dis. Proc., 2, 397 (1984)
• Rowe, F.P. et al.: J. Hygiene, 95, 623 (1984)
• Vandenbroucke, V. et al.: J. Vet. Pharmacol. Therap., 31, 437 (1984)