2-bromo-5-fluoro-4-methylbenzaldehyde

• ChemBase ID: 286971
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: O=Cc1cc(F)c(C)cc1Br
• Canonical SMILES: O=Cc1cc(F)c(cc1Br)C
• InChI: InChI=1S/C8H6BrFO/c1-5-2-7(9)6(4-11)3-8(5)10/h2-4H,1H3
• InChIKey: RKDXMZSJZPGBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916792-21-7
• PubChem SID: 180672502
• PubChem CID: 34175441

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: 16.643599 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%