1-(benzyloxy)-4-bromo-2,3-difluorobenzene

• ChemBase ID: 64361
• Molecular Formular: C13H9BrF2O
• Molecular Mass: 299.1107664
• Monoisotopic Mass: 297.98048335
• SMILES: c1(c(c(ccc1OCc1ccccc1)Br)F)F
• Canonical SMILES: Brc1ccc(c(c1F)F)OCc1ccccc1
• InChI: InChI=1S/C13H9BrF2O/c14-10-6-7-11(13(16)12(10)15)17-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: SOVXEAXNAFZMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-bromo-2,3-difluorobenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-bromo-2,3-difluorobenzene
• Synonyms: 1-(Benzyloxy)-4-bromo-2,3-difluorobenzene 98%; 1-Bromo-4-(benzyloxy)-2,3-difluorobenzene

Database IDs

• CAS Number: 941294-52-6
• MDL Number: MFCD09475823
• PubChem SID: 162030100
• PubChem CID: 26599266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.594204
• LogD (pH = 7.4): 4.594204
• Log P: 4.594204
• Molar Refractivity: 65.1894 cm^3
• Polarizability: 24.697157 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%