2-bromo-1-[(4-chlorophenyl)methoxy]-4-fluorobenzene

• ChemBase ID: 291296
• Molecular Formular: C13H9BrClFO
• Molecular Mass: 315.5653632
• Monoisotopic Mass: 313.95093281
• SMILES: Fc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
• Canonical SMILES: Clc1ccc(cc1)COc1ccc(cc1Br)F
• InChI: InChI=1S/C13H9BrClFO/c14-12-7-11(16)5-6-13(12)17-8-9-1-3-10(15)4-2-9/h1-7H,8H2
• InChIKey: DWYVOFPZBVYQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[(4-chlorophenyl)methoxy]-4-fluorobenzene
• IUPAC Traditional name: 2-bromo-1-[(4-chlorophenyl)methoxy]-4-fluorobenzene
• Synonyms: 2-Bromo-1-((4-chlorobenzyl)oxy)-4-fluorobenzene

Database IDs

• CAS Number: 1040075-19-1
• MDL Number: MFCD11125986
• PubChem SID: 180676827
• PubChem CID: 30054703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0555468
• LogD (pH = 7.4): 5.0555468
• Log P: 5.0555468
• Molar Refractivity: 69.7778 cm^3
• Polarizability: 26.84321 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%