4-bromo-3,3,4,4-tetrafluorobutan-1-ol

• ChemBase ID: 6492
• Molecular Formular: C4H5BrF4O
• Molecular Mass: 224.9795128
• Monoisotopic Mass: 223.94598966
• SMILES: C(CC(C(Br)(F)F)(F)F)O
• Canonical SMILES: OCCC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C4H5BrF4O/c5-4(8,9)3(6,7)1-2-10/h10H,1-2H2
• InChIKey: RTTCOQHNKANLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,3,4,4-tetrafluorobutan-1-ol
• IUPAC Traditional name: 4-bromo-3,3,4,4-tetrafluorobutan-1-ol
• Synonyms: 4-Bromo-3,3,4,4-tetrafluoro-1-butanol; 4-Bromo-1H,1H,2H,2H-perfluorobutan-1-ol; 4-Bromo-3,3,4,4-tetrafluorobutan-1-ol 97%

Database IDs

• CAS Number: 234443-21-1
• MDL Number: MFCD00077467
• PubChem SID: 160969799
• PubChem CID: 2736369

CALCULATED PROPERTIES

• Acid pKa: 15.762358
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7645245
• LogD (pH = 7.4): 1.7645245
• Log P: 1.7645245
• Molar Refractivity: 30.4745 cm^3
• Polarizability: 11.729448 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148°C; 148°C/30mm
• Density: 1.660

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%