2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 7571
• 分子式: C9H6F4O2
• 平均质量: 222.1363528
• 单一同位素质量: 222.03039231
• SMILES: c1(cc(cc(c1)CC(=O)O)F)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15)
• InChIKey: LQIBHDUPSIQRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
• 别名: 3-氟-5-(三氟甲基)苯醋酸; 3-Fluoro-5-(trifluoromethyl)benzenelacetic Acid; 3-Fluoro-5-(trifluoromethyl)phenylacetic Acid; 3-Fluoro-5-(trifluoromethyl)phenylacetic acid; 3-Fluoro-5-(trifluoromethyl)-phenylacetic acid; 3-Fluoro-5-(trifluoromethyl)phenylacetic acid 98%

登记号

• CAS号: 195447-79-1
• MDL号: MFCD00061188
• PubChem SID: 160970878
• PubChem CID: 2759172

理论计算性质

• Acid pKa: 3.2878923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.43720558
• LogD (pH = 7.4): -0.79709256
• Log P: 2.6315446
• 摩尔折射率: 43.5557 cm^3
• 极化性: 15.75524 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 109-112°C; 111-113°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%; 98%

详细说明

Toronto Research Chemicals - F595965

3-Fluoro-5-(trifluoromethyl)phenylacetic Acid used as a synthetic intermediate in the preparation of kinase inhibitors and agonists.