1,5-dibromo-3-(bromomethyl)-2-fluorobenzene

• ChemBase ID: 93409
• Molecular Formular: C7H4Br3F
• Molecular Mass: 346.8170632
• Monoisotopic Mass: 343.78471435
• SMILES: BrCc1c(c(cc(c1)Br)Br)F
• Canonical SMILES: BrCc1cc(Br)cc(c1F)Br
• InChI: InChI=1S/C7H4Br3F/c8-3-4-1-5(9)2-6(10)7(4)11/h1-2H,3H2
• InChIKey: IWBDUXGHVULJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibromo-3-(bromomethyl)-2-fluorobenzene
• IUPAC Traditional name: 1,5-dibromo-3-(bromomethyl)-2-fluorobenzene
• Synonyms: 3,5-Dibromo-2-fluorobenzyl bromide

Database IDs

• MDL Number: MFCD03094098
• PubChem SID: 162080094
• PubChem CID: 2773979

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4261904
• LogD (pH = 7.4): 4.4261904
• Log P: 4.4261904
• Molar Refractivity: 54.3704 cm^3
• Polarizability: 21.017641 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant