3-bromo-5-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 94940
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: O=Cc1c(c(cc(c1)F)Br)O
• Canonical SMILES: O=Cc1cc(F)cc(c1O)Br
• InChI: InChI=1S/C7H4BrFO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H
• InChIKey: LRRWJLDTMGYWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-fluoro-2-hydroxybenzaldehyde
• Synonyms: 3-Bromo-5-fluoro-2-hydroxybenzaldehyde

Database IDs

• MDL Number: MFCD08458073
• PubChem SID: 162081593
• PubChem CID: 23148955

CALCULATED PROPERTIES

• Acid pKa: 6.790517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.922123
• LogD (pH = 7.4): 2.2528865
• Log P: 2.9436374
• Molar Refractivity: 42.4621 cm^3
• Polarizability: 15.652161 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant