2-(3-bromophenyl)-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 285189
• Molecular Formular: C9H8BrF3O
• Molecular Mass: 269.0584296
• Monoisotopic Mass: 267.97106154
• SMILES: C(C(c1cc(Br)ccc1)(O)C)(F)(F)F
• Canonical SMILES: Brc1cccc(c1)C(C(F)(F)F)(O)C
• InChI: InChI=1S/C9H8BrF3O/c1-8(14,9(11,12)13)6-3-2-4-7(10)5-6/h2-5,14H,1H3
• InChIKey: NSFHTONABRSTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 2-(3-bromophenyl)-1,1,1-trifluoropropan-2-ol
• Synonyms: 2-(3-bromophenyl)-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD16068003
• PubChem SID: 180670720
• PubChem CID: 53496384

CALCULATED PROPERTIES

• Acid pKa: 10.71713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.270086
• LogD (pH = 7.4): 3.2698796
• Log P: 3.2700887
• Molar Refractivity: 50.2552 cm^3
• Polarizability: 18.926554 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.049

Product Information

• Purity: 95%