1-bromo-2,3-difluoro-4-methoxybenzene

• ChemBase ID: 61955
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: COc1c(c(c(cc1)Br)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)Br
• InChI: InChI=1S/C7H5BrF2O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3
• InChIKey: VZMFIPVRFWZDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3-difluoro-4-methoxybenzene
• IUPAC Traditional name: 1-bromo-2,3-difluoro-4-methoxybenzene
• Synonyms: 1-Bromo-2,3-difluoro-4-methoxybenzene; 4-Bromo-2,3-difluoroanisole 98%; 4-Bromo-2,3-difluoroanisole

Database IDs

• CAS Number: 406482-22-2
• MDL Number: MFCD07368017
• PubChem SID: 162027694
• PubChem CID: 21646800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.869731
• LogD (pH = 7.4): 2.869731
• Log P: 2.869731
• Molar Refractivity: 40.5768 cm^3
• Polarizability: 15.426934 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203°C
• Density: 1.615

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%