(1S,4S)-3-(heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 147942
• 分子式: C14H15F7O2
• 平均质量: 348.2565224
• 单一同位素质量: 348.09602726
• SMILES: C[C@]12CC[C@H](C1(C)C)C(C2=O)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)C1C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
• InChI: InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3/t6-,7?,11+/m0/s1
• InChIKey: PEWOESYEGLBLNR-NSMOOJLNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-3-(heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: (1S,4S)-3-(heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• 别名: 3-(七氟丁酰)-L-樟脑; 3-七氟丁酰-(-)-樟脑; 3-(全氟丁酰)-(-)-樟脑; 3-(Heptafluorobutyryl)-L-camphor; 3-Heptafluorobutyryl-(-)-camphor; 3-(Perfluorobutyryl)-(-)-camphor

登记号

• CAS号: 115224-00-5
• MDL号: MFCD00003747
• Beilstein号: 2306496
• PubChem SID: 24857977; 162242123
• PubChem CID: 16211892

理论计算性质

• Acid pKa: 6.830592
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1312394
• LogD (pH = 7.4): 4.4904943
• Log P: 5.150904
• 摩尔折射率: 64.681 cm^3
• 极化性: 24.287868 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 199.4 °F; 93 °C
• 密度: 1.218 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.422(lit.)
• 比旋光度: [α]19/D -123°, c = 2.6 in chloroform

安全信息

• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C14H15F7O2

详细说明

Sigma Aldrich - 298336

包装
1 g in glass bottle