4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid

• ChemBase编号: 99016
• 分子式: C9H5F13O2
• 平均质量: 392.1140416
• 单一同位素质量: 392.00819626
• SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)CCC(=O)O)F
• Canonical SMILES: OC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)
• InChIKey: AAEJJSZYNKXKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid
• 别名: 2H,2H,3H,3H-全氟壬酸; 4,4,5,5,6,6,7,7,8,8,9,9,9-十三氟壬酸; 2H,2H,3H,3H-Perfluorononanoic acid; 2H,2H,3H,3H-Perfluorononanoic acid; 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoic acid

登记号

• CAS号: 27854-30-4
• MDL号: MFCD00077579
• PubChem SID: 24858297; 162085318
• PubChem CID: 2776244

理论计算性质

• Acid pKa: -0.82967556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8760102
• LogD (pH = 7.4): 0.8753316
• Log P: 4.4047904
• 摩尔折射率: 46.4085 cm^3
• 极化性: 17.958796 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 62-64°C
• 沸点: 117-119°C/10mm

安全信息

• 保存注意事项: Corrosive/Irritant
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: ≥96.0% (GC)
• Empirical Formula (Hill Notation): C9H5F13O2

详细说明

Sigma Aldrich - 30313

包装
1 g in poly tube
5 g in poly bottle