1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 248292
• Molecular Formular: C9H8BrF3O2
• Molecular Mass: 285.0578296
• Monoisotopic Mass: 283.96597616
• SMILES: C(C(c1cc(c(cc1)OC)Br)O)(F)(F)F
• Canonical SMILES: COc1ccc(cc1Br)C(C(F)(F)F)O
• InChI: InChI=1S/C9H8BrF3O2/c1-15-7-3-2-5(4-6(7)10)8(14)9(11,12)13/h2-4,8,14H,1H3
• InChIKey: JKZPYJJPAHZBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD12786575
• PubChem SID: 164304202
• PubChem CID: 61099788

CALCULATED PROPERTIES

• Acid pKa: 10.715228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8318381
• LogD (pH = 7.4): 2.8316307
• Log P: 2.8318408
• Molar Refractivity: 52.0802 cm^3
• Polarizability: 19.727581 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%