4-bromo-1,2-bis(bromomethyl)benzene

• ChemBase ID: 291834
• Molecular Formular: C8H7Br3
• Molecular Mass: 342.85318
• Monoisotopic Mass: 339.80978622
• SMILES: BrCc1c(CBr)cc(Br)cc1
• Canonical SMILES: BrCc1cc(Br)ccc1CBr
• InChI: InChI=1S/C8H7Br3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,4-5H2
• InChIKey: PJYGXPFKKAJUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-bis(bromomethyl)benzene
• IUPAC Traditional name: 4-bromo-1,2-bis(bromomethyl)benzene
• Synonyms: 4-Bromo-1,2-bis(bromomethyl)benzene

Database IDs

• CAS Number: 69189-19-1
• MDL Number: MFCD16620247
• PubChem SID: 180677365
• PubChem CID: 12496465

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.287473
• LogD (pH = 7.4): 4.287473
• Log P: 4.287473
• Molar Refractivity: 59.3816 cm^3
• Polarizability: 22.71184 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%