5-bromo-2-(bromomethyl)-1,3-difluorobenzene

• ChemBase ID: 100085
• Molecular Formular: C7H4Br2F2
• Molecular Mass: 285.9114664
• Monoisotopic Mass: 283.86478057
• SMILES: BrCc1c(cc(cc1F)Br)F
• Canonical SMILES: BrCc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C7H4Br2F2/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2
• InChIKey: VSKMLLGUWKLTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(bromomethyl)-1,3-difluorobenzene
• IUPAC Traditional name: 5-bromo-2-(bromomethyl)-1,3-difluorobenzene
• Synonyms: 5-Bromo-2-(bromomethyl)-1,3-difluorobenzene; 4-Bromo-2,6-difluorobenzyl bromide; 5-Bromo-2-(bromomethyl)-1,3-difluorobenzene

Database IDs

• CAS Number: 162744-60-7
• MDL Number: MFCD03094462
• PubChem SID: 162087763
• PubChem CID: 2773305

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8001397
• LogD (pH = 7.4): 3.8001397
• Log P: 3.8001397
• Molar Refractivity: 46.964 cm^3
• Polarizability: 17.754679 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory

Product Information

• Purity: 95+%; 97%