4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonyl chloride

• ChemBase编号: 41337
• 分子式: C12H6Cl2F3NO3S
• 平均质量: 372.1471496
• 单一同位素质量: 370.93975408
• SMILES: c1c(cnc(c1Cl)Oc1ccc(cc1)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1Oc1ccc(cc1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C12H6Cl2F3NO3S/c13-10-5-7(12(15,16)17)6-18-11(10)21-8-1-3-9(4-2-8)22(14,19)20/h1-6H
• InChIKey: NEQIUPPXYAOTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonyl chloride
• IUPAC传统名: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonyl chloride
• 别名: 3-Chloro-2-[4-(chlorosulphonyl)phenoxy]-5-(trifluoromethyl)pyridine; 5-Chloro-6-[4-(chlorosulphonyl)phenoxy]-alpha,alpha,alpha-trifluoro-3-picoline; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonyl chloride; 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}benzenesulfonoyl chloride; 4-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)benzenesulfonyl chloride; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenesulfonoyl chloride

登记号

• CAS号: 338422-71-2
• MDL号: MFCD00243963
• PubChem SID: 162046100
• PubChem CID: 2783039

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.278514
• LogD (pH = 7.4): 4.2785144
• Log P: 4.2785144
• 摩尔折射率: 75.4281 cm^3
• 极化性: 29.189674 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 69 - 72 °C; 69-71°C; 69-72°C

安全信息

• 保存条件: Store under N2 at 4°C
• 保存注意事项: Corrosive/Store under Argon; IRRITANT; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45-60
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: >95%; 95%