2-(bromomethyl)-5-chloro-1,3,4-trifluorobenzene

• ChemBase ID: 100101
• Molecular Formular: C7H3BrClF3
• Molecular Mass: 259.4509296
• Monoisotopic Mass: 257.90587444
• SMILES: BrCc1c(c(c(cc1F)Cl)F)F
• Canonical SMILES: BrCc1c(F)cc(c(c1F)F)Cl
• InChI: InChI=1S/C7H3BrClF3/c8-2-3-5(10)1-4(9)7(12)6(3)11/h1H,2H2
• InChIKey: NNJKAVZCIBNQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-chloro-1,3,4-trifluorobenzene
• IUPAC Traditional name: 2-(bromomethyl)-5-chloro-1,3,4-trifluorobenzene
• Synonyms: 4-Chloro-2,3,6-trifluorobenzyl bromide

Database IDs

• MDL Number: MFCD03094477
• PubChem SID: 162086418
• PubChem CID: 2773840

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7781336
• LogD (pH = 7.4): 3.7781336
• Log P: 3.7781336
• Molar Refractivity: 44.3624 cm^3
• Polarizability: 16.544569 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant