2,2,3,3-tetrafluorocyclobutane-1-carbonitrile

• ChemBase编号: 37012
• 分子式: C5H3F4N
• 平均质量: 153.0776328
• 单一同位素质量: 153.02016198
• SMILES: C1C(C(C1C#N)(F)F)(F)F
• Canonical SMILES: N#CC1CC(C1(F)F)(F)F
• InChI: InChI=1S/C5H3F4N/c6-4(7)1-3(2-10)5(4,8)9/h3H,1H2
• InChIKey: GSOKLACBKZQEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3-tetrafluorocyclobutane-1-carbonitrile
• IUPAC传统名: 2,2,3,3-tetrafluorocyclobutane-1-carbonitrile
• 别名: 1-氰基-2,2,3,3-四氟环丁烷; 2,2,3,3-四氟环丁烷甲腈; 2,2,3,3-Tetrafluorocyclobutanecarbonitrile; 1-Cyano-2,2,3,3-tetrafluorocyclobutane; 2,2,3,3-Tetrafluorocyclobutanecarbonitrile

登记号

• CAS号: 356-81-0
• MDL号: MFCD00039434
• PubChem SID: 161000319
• PubChem CID: 3013858

理论计算性质

• Acid pKa: 11.416203
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1865067
• LogD (pH = 7.4): 1.1864659
• Log P: 1.1865072
• 摩尔折射率: 24.0216 cm^3
• 极化性: 8.782343 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C5H3F4N