5-bromo-2-fluoro-4-methylbenzaldehyde

• ChemBase ID: 68798
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: C(=O)c1c(cc(c(c1)Br)C)F
• Canonical SMILES: O=Cc1cc(Br)c(cc1F)C
• InChI: InChI=1S/C8H6BrFO/c1-5-2-8(10)6(4-11)3-7(5)9/h2-4H,1H3
• InChIKey: OIPJSBVLNNCQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 497224-12-1
• MDL Number: MFCD04112582
• PubChem SID: 162034528
• PubChem CID: 44754910

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: 16.642416 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%