2-(4-bromo-2,6-difluorophenyl)acetic acid

• ChemBase编号: 100089
• 分子式: C8H5BrF2O2
• 平均质量: 251.0249064
• 单一同位素质量: 249.94409784
• SMILES: Fc1c(c(cc(c1)Br)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C8H5BrF2O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3H2,(H,12,13)
• InChIKey: GBFFYYLXGIHKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromo-2,6-difluorophenyl)acetic acid
• IUPAC传统名: (4-bromo-2,6-difluorophenyl)acetic acid
• 别名: 4-Bromo-2,6-difluorophenylacetic acid; 4-Bromo-2,6-difluorobenzeneacetic Acid; (2,6-Difluoro-4-bromophenyl)acetic Acid; 2-(4-Bromo-2,6-difluorophenyl)acetic Acid

登记号

• CAS号: 537033-54-8
• MDL号: MFCD03094466
• PubChem SID: 162086261
• PubChem CID: 2773309

理论计算性质

• Acid pKa: 2.6195111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.12798673
• LogD (pH = 7.4): -0.8406183
• Log P: 2.6651506
• 摩尔折射率: 45.4212 cm^3
• 极化性: 17.218878 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: Irritant

详细说明

Toronto Research Chemicals - B684080

Used in the preparation of pyrido[2,3-b]pyrazine-8-amine derivatives as phytopathogenic fungicides useful for controlling phytopathogenic fungi.