1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 97309
• Molecular Formular: C12H15F3O2
• Molecular Mass: 248.2415096
• Monoisotopic Mass: 248.10241438
• SMILES: O=C(C1C2CCC(C2(C)C)(C1=O)C)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1C(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6-7H,4-5H2,1-3H3
• InChIKey: ISLOIHOAZDSEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one
• Synonyms: 3-Trifluoroacetyl-D-camphor 98%

Database IDs

• CAS Number: 51800-98-7
• MDL Number: MFCD00003746
• PubChem SID: 162083919
• PubChem CID: 521351

CALCULATED PROPERTIES

• Acid pKa: 3.3002913
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.901368
• LogD (pH = 7.4): 1.6547114
• Log P: 3.7496185
• Molar Refractivity: 55.345 cm^3
• Polarizability: 20.94475 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101°C/16mm
• Flash Point: 82°C
• Density: 1.181
• Refractive Index: 1.451

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC4334

Chiral chelating ligand