1-bromo-2-fluoro-3,5-dimethylbenzene

• ChemBase ID: 179971
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: c1(c(cc(cc1Br)C)C)F
• Canonical SMILES: Cc1cc(C)c(c(c1)Br)F
• InChI: InChI=1S/C8H8BrF/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,1-2H3
• InChIKey: HGVBXEOMBASYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-3,5-dimethylbenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-3,5-dimethylbenzene
• Synonyms: 6-Bromo-1-fluoro-2,4-dimethylbenzene

Database IDs

• CAS Number: 344-16-1
• PubChem SID: 164235881
• PubChem CID: 19043292

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9115431
• LogD (pH = 7.4): 3.9115431
• Log P: 3.9115431
• Molar Refractivity: 43.9796 cm^3
• Polarizability: 16.404066 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true