5-bromo-4-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 287743
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: O=Cc1cc(Br)c(F)cc1O
• Canonical SMILES: O=Cc1cc(Br)c(cc1O)F
• InChI: InChI=1S/C7H4BrFO2/c8-5-1-4(3-10)7(11)2-6(5)9/h1-3,11H
• InChIKey: QKTZGVUIYFBODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-bromo-4-fluoro-2-hydroxybenzaldehyde
• Synonyms: 5-Bromo-4-fluoro-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 399-00-8
• MDL Number: MFCD06739493
• PubChem SID: 180673274
• PubChem CID: 7172128

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.967491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.929204
• LogD (pH = 7.4): 2.3841121
• Log P: 2.9436374
• Molar Refractivity: 42.4621 cm^3
• Polarizability: 15.651218 Å^3

PROPERTIES

Product Information

• Purity: 95+%