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

• ChemBase ID: 94839
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: Fc1c(c(cc(c1)Br)C)C
• Canonical SMILES: Brc1cc(C)c(c(c1)F)C
• InChI: InChI=1S/C8H8BrF/c1-5-3-7(9)4-8(10)6(5)2/h3-4H,1-2H3
• InChIKey: ZMXJBSZYQBRDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-fluoro-2,3-dimethylbenzene
• IUPAC Traditional name: 5-bromo-1-fluoro-2,3-dimethylbenzene
• Synonyms: 2,3-Dimethyl-5-bromofluorobenzene 98%

Database IDs

• MDL Number: MFCD02181182
• PubChem SID: 162081493
• PubChem CID: 18629331

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: 16.397654 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant