1-bromo-3-fluoro-2,4-dimethylbenzene

• ChemBase ID: 94838
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: Brc1c(c(c(cc1)C)F)C
• Canonical SMILES: Brc1ccc(c(c1C)F)C
• InChI: InChI=1S/C8H8BrF/c1-5-3-4-7(9)6(2)8(5)10/h3-4H,1-2H3
• InChIKey: RUEHZGWTKFUPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-2,4-dimethylbenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-2,4-dimethylbenzene
• Synonyms: 2,4-Dimethyl-3-fluorobromobenzene 98%

Database IDs

• CAS Number: 26584-26-9
• MDL Number: MFCD00079714
• PubChem SID: 162081492
• PubChem CID: 44717345

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: 16.400244 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant