1-(5-bromo-2-fluorophenyl)ethan-1-ol

• ChemBase ID: 287578
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: CC(O)c1cc(Br)ccc1F
• Canonical SMILES: Brc1ccc(c(c1)C(O)C)F
• InChI: InChI=1S/C8H8BrFO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5,11H,1H3
• InChIKey: QWIJUQVYIYCHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(5-bromo-2-fluorophenyl)ethanol
• Synonyms: 1-(5-Bromo-2-fluorophenyl)ethanol

Database IDs

• CAS Number: 552331-15-4
• PubChem SID: 180673109
• PubChem CID: 44182055

CALCULATED PROPERTIES

• Acid pKa: 14.337105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5339255
• LogD (pH = 7.4): 2.5339255
• Log P: 2.5339255
• Molar Refractivity: 45.1319 cm^3
• Polarizability: 17.243053 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%