1-bromo-4-fluoro-2-methoxy-5-methylbenzene

• ChemBase ID: 291609
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: Cc1c(F)cc(OC)c(Br)c1
• Canonical SMILES: COc1cc(F)c(cc1Br)C
• InChI: InChI=1S/C8H8BrFO/c1-5-3-6(9)8(11-2)4-7(5)10/h3-4H,1-2H3
• InChIKey: JHHKWHVDJFQNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-methoxy-5-methylbenzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-methoxy-5-methylbenzene
• Synonyms: 1-Bromo-4-fluoro-2-methoxy-5-methylbenzene

Database IDs

• CAS Number: 314298-15-2
• MDL Number: MFCD15527526
• PubChem SID: 180677140
• PubChem CID: 18468130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2404504
• LogD (pH = 7.4): 3.2404504
• Log P: 3.2404504
• Molar Refractivity: 45.4016 cm^3
• Polarizability: 17.238693 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%