3-bromo-2-fluoro-4-methylbenzaldehyde

• ChemBase ID: 797851
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: c1(c(c(c(cc1)C)Br)F)C=O
• Canonical SMILES: O=Cc1ccc(c(c1F)Br)C
• InChI: InChI=1S/C8H6BrFO/c1-5-2-3-6(4-11)8(10)7(5)9/h2-4H,1H3
• InChIKey: AZBJQXQTTQMVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-4-methylbenzaldehyde
• IUPAC Traditional name: 3-bromo-2-fluoro-4-methylbenzaldehyde
• Synonyms: 3-Bromo-2-fluoro-4-methyl-benzaldehyde

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.110624
• LogD (pH = 7.4): 3.110624
• Log P: 3.110624
• Molar Refractivity: 45.5224 cm^3
• Polarizability: 16.648966 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%