4-[bromo(phenyl)methyl]-1,2-difluorobenzene

• ChemBase ID: 283421
• Molecular Formular: C13H9BrF2
• Molecular Mass: 283.1113664
• Monoisotopic Mass: 281.98556873
• SMILES: c1(cc(c(cc1)F)F)C(c1ccccc1)Br
• Canonical SMILES: BrC(c1ccc(c(c1)F)F)c1ccccc1
• InChI: InChI=1S/C13H9BrF2/c14-13(9-4-2-1-3-5-9)10-6-7-11(15)12(16)8-10/h1-8,13H
• InChIKey: PKLJGOAIDLCXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bromo(phenyl)methyl]-1,2-difluorobenzene
• IUPAC Traditional name: 4-[bromo(phenyl)methyl]-1,2-difluorobenzene
• Synonyms: 4-[bromo(phenyl)methyl]-1,2-difluorobenzene

Database IDs

• MDL Number: MFCD12789686
• PubChem SID: 180668952
• PubChem CID: 54595772

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.815627
• LogD (pH = 7.4): 4.815627
• Log P: 4.815627
• Molar Refractivity: 63.624 cm^3
• Polarizability: 23.848146 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.708

Product Information

• Purity: 95%