(3S)-4,4,4-trifluorobutane-1,3-diol

• ChemBase ID: 93313
• Molecular Formular: C4H7F3O2
• Molecular Mass: 144.0923896
• Monoisotopic Mass: 144.03981412
• SMILES: FC([C@H](CCO)O)(F)F
• Canonical SMILES: OCC[C@@H](C(F)(F)F)O
• InChI: InChI=1S/C4H7F3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2/t3-/m0/s1
• InChIKey: SCLIIHMYYAHRGK-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4,4,4-trifluorobutane-1,3-diol
• IUPAC Traditional name: (3S)-4,4,4-trifluorobutane-1,3-diol
• Synonyms: (3R)-4,4,4-Trifluorobutane-1,3-diol

Database IDs

• CAS Number: 135859-36-8
• MDL Number: MFCD03093014
• PubChem SID: 162079998
• PubChem CID: 10307869

CALCULATED PROPERTIES

• Acid pKa: 11.3335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13385667
• LogD (pH = 7.4): -0.1339066
• Log P: -0.13385603
• Molar Refractivity: 24.5393 cm^3
• Polarizability: 9.171079 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C/4.5mm

Safety Information

• Storage Warning: Flammable/Irritant