4,4-dichloro-4-fluorobutan-1-ol

• ChemBase ID: 94813
• Molecular Formular: C4H7Cl2FO
• Molecular Mass: 161.0021832
• Monoisotopic Mass: 159.98579842
• SMILES: ClC(CCCO)(F)Cl
• Canonical SMILES: OCCCC(Cl)(Cl)F
• InChI: InChI=1S/C4H7Cl2FO/c5-4(6,7)2-1-3-8/h8H,1-3H2
• InChIKey: DMFLURGUVSLVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dichloro-4-fluorobutan-1-ol
• IUPAC Traditional name: 4,4-dichloro-4-fluorobutan-1-ol
• Synonyms: 4,4-Dichloro-4-fluorobutan-1-ol 97%

Database IDs

• MDL Number: MFCD00077501
• PubChem SID: 162081467
• PubChem CID: 2736826

CALCULATED PROPERTIES

• Acid pKa: 15.964579
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4088566
• LogD (pH = 7.4): 1.4088566
• Log P: 1.4088566
• Molar Refractivity: 32.5878 cm^3
• Polarizability: 12.414267 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant