2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanoyl)-N-methylbutanamide

• ChemBase编号: 97121
• 分子式: C9H3F14NO2
• 平均质量: 423.1032648
• 单一同位素质量: 422.99402342
• SMILES: N(C)(C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)C(C(F)(F)C(F)(F)F)(F)F
• Canonical SMILES: CN(C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H3F14NO2/c1-24(2(25)4(10,11)6(14,15)8(18,19)20)3(26)5(12,13)7(16,17)9(21,22)23/h1H3
• InChIKey: BCQYNSPESDDJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanoyl)-N-methylbutanamide
• IUPAC传统名: 2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanoyl)-N-methylbutanamide
• 别名: N-甲基双全氟丁酰胺; N-甲基-双-七氟丁酰胺; N-Methylbis(heptafluorobutyramide); MBHFBA; N-Methyl-bis-perfluorobutyramide; N-Methyl-bis-heptafluorobutyramide; N-METHYL-bis-HEPTAFLUOROBUTYRAMIDE

登记号

• CAS号: 73980-71-9
• MDL号: MFCD00049280
• Beilstein号: 6986874
• PubChem SID: 162083738; 24887281
• PubChem CID: 597974

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.249224
• LogD (pH = 7.4): 4.249224
• Log P: 4.249224
• 摩尔折射率: 49.6209 cm^3
• 极化性: 18.911093 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 密度: 1.686; 1.686 g/mL at 20 °C(lit.)
• 折射率: 1.323; n20/D 1.323

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥96.0% (GC)
• 品质说明: for GC/MS derivatization
• Empirical Formula (Hill Notation): C9H3F14NO2

详细说明

MP Biomedicals - 05204343

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 78268

Other Notes
胺、醇和硫醇的衍生化试剂，形成中性丁酰胺1