4-bromo-5-fluoro-2-methylbenzaldehyde

• ChemBase ID: 70802
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: C(=O)c1c(cc(c(c1)F)Br)C
• Canonical SMILES: O=Cc1cc(F)c(cc1C)Br
• InChI: InChI=1S/C8H6BrFO/c1-5-2-7(9)8(10)3-6(5)4-11/h2-4H,1H3
• InChIKey: XTCHJHTWCZHFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 861928-26-9
• MDL Number: MFCD07782049
• PubChem SID: 162036512
• PubChem CID: 12187217

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 16.646755 Å^3
• Polar Surface Area: 17.07 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%