3-bromo-5-fluoro-4-methylbenzaldehyde

• ChemBase ID: 69696
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: C(=O)c1cc(c(c(c1)Br)C)F
• Canonical SMILES: O=Cc1cc(F)c(c(c1)Br)C
• InChI: InChI=1S/C8H6BrFO/c1-5-7(9)2-6(4-11)3-8(5)10/h2-4H,1H3
• InChIKey: UOZMORAUZYBPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1370411-47-4
• MDL Number: MFCD18205969
• PubChem SID: 162103490
• PubChem CID: 56965743

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: 16.642529 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+%