1-bromo-2-(bromomethyl)-4-methylbenzene

• ChemBase ID: 797308
• Molecular Formular: C8H8Br2
• Molecular Mass: 263.95712
• Monoisotopic Mass: 261.89927426
• SMILES: c1(c(cc(cc1)C)CBr)Br
• Canonical SMILES: BrCc1cc(C)ccc1Br
• InChI: InChI=1S/C8H8Br2/c1-6-2-3-8(10)7(4-6)5-9/h2-4H,5H2,1H3
• InChIKey: TYXBGGJWMHKOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)-4-methylbenzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)-4-methylbenzene
• Synonyms: 1-BroMo-2-(broMoMethyl)-4-Methylbenzene

Database IDs

• CAS Number: 27561-50-8

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.028157
• LogD (pH = 7.4): 4.028157
• Log P: 4.028157
• Molar Refractivity: 51.5724 cm^3
• Polarizability: 19.581373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%