1-bromo-2-(bromomethyl)-3-methylbenzene

• ChemBase ID: 797994
• Molecular Formular: C8H8Br2
• Molecular Mass: 263.95712
• Monoisotopic Mass: 261.89927426
• SMILES: c1(c(c(ccc1)C)CBr)Br
• Canonical SMILES: BrCc1c(C)cccc1Br
• InChI: InChI=1S/C8H8Br2/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3
• InChIKey: IBNHZINTTYTGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)-3-methylbenzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)-3-methylbenzene
• Synonyms: 1-Bromo-2-bromomethyl-3-methyl-benzene

Database IDs

• CAS Number: 75366-10-8

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: 19.581669 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%