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

• ChemBase ID: 147942
• Molecular Formular: C14H15F7O2
• Molecular Mass: 348.2565224
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-3-(heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1S,4S)-3-(heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: 3-(Heptafluorobutyryl)-L-camphor; 3-Heptafluorobutyryl-(-)-camphor; 3-(Perfluorobutyryl)-(-)-camphor; 3-(七氟丁酰)-L-樟脑; 3-七氟丁酰-(-)-樟脑; 3-(全氟丁酰)-(-)-樟脑

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 6.830592
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1312394
• LogD (pH = 7.4): 4.4904943
• Log P: 5.150904
• Molar Refractivity: 64.681 cm^3
• Polarizability: 24.287868 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C
• Density: 1.218 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)
• Optical Rotation: [α]19/D -123°, c = 2.6 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 298336

Packaging
1 g in glass bottle