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

• ChemBase ID: 42811
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: c1c(c(cc(c1OC)C)Br)F
• Canonical SMILES: COc1cc(F)c(cc1C)Br
• InChI: InChI=1S/C8H8BrFO/c1-5-3-6(9)7(10)4-8(5)11-2/h3-4H,1-2H3
• InChIKey: JJYAQJFSDSHSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840965
• PubChem SID: 162047574
• PubChem CID: 40148017

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: 17.238203 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C @ 0.2 mm Hg; 90°C/0.2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%