5-bromo-4-chloro-4,5,5-trifluoropentan-1-ol

• ChemBase ID: 94174
• Molecular Formular: C5H7BrClF3O
• Molecular Mass: 255.4606896
• Monoisotopic Mass: 253.93208918
• SMILES: OCCCC(C(Br)(F)F)(F)Cl
• Canonical SMILES: OCCCC(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C5H7BrClF3O/c6-5(9,10)4(7,8)2-1-3-11/h11H,1-3H2
• InChIKey: YTPPNYJNPZSDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-4,5,5-trifluoropentan-1-ol
• IUPAC Traditional name: 5-bromo-4-chloro-4,5,5-trifluoropentan-1-ol
• Synonyms: 5-Bromo-4-chloro-4,5,5-trifluoropentan-1-ol 97%

Database IDs

• CAS Number: 222026-50-8
• MDL Number: MFCD00153681
• PubChem SID: 162080829
• PubChem CID: 2736240

CALCULATED PROPERTIES

• Acid pKa: 15.966548
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2762694
• LogD (pH = 7.4): 2.2762694
• Log P: 2.2762694
• Molar Refractivity: 40.5616 cm^3
• Polarizability: 15.338786 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/15mm

Safety Information

• Storage Warning: Irritant