2-(4-fluoro-2-methylphenoxy)acetic acid

• ChemBase编号: 112453
• 分子式: C9H9FO3
• 平均质量: 184.1643632
• 单一同位素质量: 184.05357237
• SMILES: Cc1c(OCC(=O)O)ccc(F)c1
• Canonical SMILES: OC(=O)COc1ccc(cc1C)F
• InChI: InChI=1S/C9H9FO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: MJESFQARYVVZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenoxy)acetic acid
• IUPAC传统名: 4-fluoro-2-methylphenoxyacetic acid
• 别名: 4-FLUORO-2-METHYLPHENOXY ACETIC ACID

登记号

• PubChem SID: 162106679
• PubChem CID: 44135840

理论计算性质

• Acid pKa: 3.353858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18194723
• LogD (pH = 7.4): -1.4644425
• Log P: 1.9496812
• 摩尔折射率: 43.8634 cm^3
• 极化性: 16.74117 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05224048

MP Biomedicals Rare Chemical collection