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

• ChemBase ID: 99611
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: Fc1c(c(cc(c1)C)C)Br
• Canonical SMILES: Cc1cc(C)c(c(c1)F)Br
• InChI: InChI=1S/C8H8BrF/c1-5-3-6(2)8(9)7(10)4-5/h3-4H,1-2H3
• InChIKey: OOSDMRPPSVNOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-3,5-dimethylbenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-3,5-dimethylbenzene
• Synonyms: 4-Bromo-5-fluoro-1,3-xylene; 2-Bromo-3,5-dimethyl-1-fluorobenzene 99%

Database IDs

• CAS Number: 289038-20-6
• MDL Number: MFCD00672927
• PubChem SID: 162085874
• PubChem CID: 2773313

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: 16.404251 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant