3-bromo-5-fluoro-4-hydroxybenzaldehyde

• ChemBase ID: 291682
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: O=Cc1cc(F)c(O)c(Br)c1
• Canonical SMILES: O=Cc1cc(F)c(c(c1)Br)O
• InChI: InChI=1S/C7H4BrFO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
• InChIKey: FSLFKQZWBRMALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-fluoro-4-hydroxybenzaldehyde
• Synonyms: 3-Bromo-5-fluoro-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 185345-46-4
• MDL Number: MFCD21606586
• PubChem SID: 180677213
• PubChem CID: 18701750

CALCULATED PROPERTIES

• Acid pKa: 5.0233583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.704159
• LogD (pH = 7.4): 0.42934462
• Log P: 2.2936375
• Molar Refractivity: 42.4621 cm^3
• Polarizability: 15.650412 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%