3-bromo-2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde

• ChemBase编号: 98281
• 分子式: C7H4BrF5O2S
• 平均质量: 327.066476
• 单一同位素质量: 325.90355347
• SMILES: Oc1c(cc(cc1Br)S(F)(F)(F)(F)F)C=O
• Canonical SMILES: O=Cc1cc(cc(c1O)Br)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H4BrF5O2S/c8-6-2-5(16(9,10,11,12)13)1-4(3-14)7(6)15/h1-3,15H
• InChIKey: JMJZMVWTWWYAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde
• IUPAC传统名: 3-bromo-2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde
• 别名: 3-Bromo-5-formyl-4-hydroxyphenylsulphur pentafluoride; 3-Bromo-2-hydroxy-5-(pentafluorothio)benzaldehyde

登记号

• MDL号: MFCD11501045
• PubChem SID: 162084728
• PubChem CID: 45933658

理论计算性质

• Acid pKa: 5.5245757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4742546
• LogD (pH = 7.4): 2.9586773
• Log P: 4.7621
• 摩尔折射率: 54.9243 cm^3
• 极化性: 19.968262 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Toxic/Irritant