N-[3,5-bis(trifluoromethyl)phenyl]-2-chloroacetamide

• ChemBase编号: 44227
• 分子式: C10H6ClF6NO
• 平均质量: 305.6041592
• 单一同位素质量: 305.00421082
• SMILES: c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6ClF6NO/c11-4-8(19)18-7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H,18,19)
• InChIKey: LEYIUTOAQOUAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloroacetamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloroacetamide
• 别名: N-[3,5-Bis(trifluoromethyl)phenyl]-2-chloroacetamide; 3',5'-Bis(trifluoromethyl)-2-chloroacetanilide; N-(Chloroacetyl)-3,5-bis(trifluoromethyl)aniline 98%; N1-[3,5-di(trifluoromethyl)phenyl]-2-chloroacetamide

登记号

• CAS号: 790-75-0
• MDL号: MFCD00077474
• PubChem SID: 162048990
• PubChem CID: 1800613

理论计算性质

• Acid pKa: 13.047615
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5039968
• LogD (pH = 7.4): 3.5039961
• Log P: 3.5039968
• 摩尔折射率: 57.6216 cm^3
• 极化性: 20.055016 Å^3
• 极化表面积: 29.1 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

• 疏水性(logP): 4.149

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%; 95%; 97%