4-bromo-1-(3-bromopropyl)-2-fluorobenzene

• ChemBase ID: 291184
• Molecular Formular: C9H9Br2F
• Molecular Mass: 295.9741632
• Monoisotopic Mass: 293.90550251
• SMILES: Fc1cc(Br)ccc1CCCBr
• Canonical SMILES: BrCCCc1ccc(cc1F)Br
• InChI: InChI=1S/C9H9Br2F/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6H,1-2,5H2
• InChIKey: VXTDJSZETOWXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(3-bromopropyl)-2-fluorobenzene
• IUPAC Traditional name: 4-bromo-1-(3-bromopropyl)-2-fluorobenzene
• Synonyms: 4-Bromo-1-(3-bromopropyl)-2-fluorobenzene

Database IDs

• CAS Number: 1057678-67-7
• MDL Number: MFCD09744371
• PubChem SID: 180676715
• PubChem CID: 53434625

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3906674
• LogD (pH = 7.4): 4.3906674
• Log P: 4.3906674
• Molar Refractivity: 56.1036 cm^3
• Polarizability: 21.26385 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%