(4S,5S)-4,5-bis(fluoromethyl)-2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 296528
• Molecular Formular: C7H12F2O2
• Molecular Mass: 166.1657864
• Monoisotopic Mass: 166.08053606
• SMILES: CC1(O[C@@H]([C@H](O1)CF)CF)C
• Canonical SMILES: FC[C@H]1OC(O[C@@H]1CF)(C)C
• InChI: InChI=1S/C7H12F2O2/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
• InChIKey: LFHJRQWZIPGXAM-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-4,5-bis(fluoromethyl)-2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: (4S,5S)-4,5-bis(fluoromethyl)-2,2-dimethyl-1,3-dioxolane
• Synonyms: (+)-2,3-O-Isopropylidiene-1,4-difluoro-2,3-butanediol; (4S,5S)-(+)-4,5-Bis(fluoromethyl)-2,2-dimethyl-1,3-dioxolane; (4S,5S)-(+)-4,5-二(氟甲基)-2,2-二甲基-1,3-二恶茂烷

Database IDs

• CAS Number: 84409-70-1
• MDL Number: MFCD01074597
• PubChem SID: 180682059
• PubChem CID: 7021495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0152591
• LogD (pH = 7.4): 1.0152591
• Log P: 1.0152591
• Molar Refractivity: 35.3014 cm^3
• Polarizability: 13.918366 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 90+%