3-(2-bromo-5-fluorophenyl)propanal

• ChemBase ID: 238050
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: c1(c(ccc(c1)F)Br)CCC=O
• Canonical SMILES: Fc1cc(CCC=O)c(cc1)Br
• InChI: InChI=1S/C9H8BrFO/c10-9-4-3-8(11)6-7(9)2-1-5-12/h3-6H,1-2H2
• InChIKey: BOQNVVTZZBQXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-5-fluorophenyl)propanal
• IUPAC Traditional name: 3-(2-bromo-5-fluorophenyl)propanal
• Synonyms: 3-(2-bromo-5-fluorophenyl)propanal

Database IDs

• MDL Number: MFCD09028576
• PubChem SID: 164293960
• PubChem CID: 53434280

CALCULATED PROPERTIES

• Acid pKa: 14.676736
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.808401
• LogD (pH = 7.4): 2.808401
• Log P: 2.808401
• Molar Refractivity: 48.8804 cm^3
• Polarizability: 18.519087 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.879

Product Information

• Purity: 95%