2-{[3-(trifluoromethyl)phenyl]methanimidamido}acetic acid

• ChemBase编号: 40048
• 分子式: C10H9F3N2O2
• 平均质量: 246.1858696
• 单一同位素质量: 246.0616122
• SMILES: C(=N)(c1cc(ccc1)C(F)(F)F)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N2O2/c11-10(12,13)7-3-1-2-6(4-7)9(14)15-5-8(16)17/h1-4H,5H2,(H2,14,15)(H,16,17)
• InChIKey: MWDXMCNARGSWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(trifluoromethyl)phenyl]methanimidamido}acetic acid
• IUPAC传统名: {[3-(trifluoromethyl)phenyl]methanimidamido}acetic acid
• 别名: 2-({imino[3-(trifluoromethyl)phenyl]methyl}amino)acetic acid; 2-({Imino[3-(trifluoromethyl)phenyl]methyl}amino)-acetic acid; N-(2-Carboxymethyl)-3-(trifluoromethyl)benzamidine 97%

登记号

• MDL号: MFCD01935986
• PubChem SID: 162044811
• PubChem CID: 2775141

理论计算性质

• Acid pKa: 2.4262738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.11807767
• LogD (pH = 7.4): -0.11848638
• Log P: -0.11788928
• 摩尔折射率: 64.5634 cm^3
• 极化性: 19.556242 Å^3
• 极化表面积: 73.18 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: 204 - 208 °C; 204-208°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%