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

• ChemBase ID: 99977
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: Brc1c(cc(cc1C)F)C
• Canonical SMILES: Fc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C8H8BrF/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3
• InChIKey: SIZYXYRNXJSAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14659-58-6
• MDL Number: MFCD09864702
• PubChem SID: 162086223
• PubChem CID: 44717723

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: 16.398878 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%