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

• ChemBase ID: 89833
• Molecular Formular: C8H8Br2
• Molecular Mass: 263.95712
• Monoisotopic Mass: 261.89927426
• SMILES: BrCc1c(cc(cc1)Br)C
• Canonical SMILES: BrCc1ccc(cc1C)Br
• InChI: InChI=1S/C8H8Br2/c1-6-4-8(10)3-2-7(6)5-9/h2-4H,5H2,1H3
• InChIKey: RRBOULIORCZELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(bromomethyl)-2-methylbenzene
• IUPAC Traditional name: 4-bromo-1-(bromomethyl)-2-methylbenzene
• Synonyms: 5-Bromo-2-(bromomethyl)toluene; 4-Bromo-1-(bromomethyl)-2-methylbenzene; 4-Bromo-2-methylbenzyl bromide

Database IDs

• CAS Number: 156001-49-9
• PubChem SID: 162076688
• PubChem CID: 22569018

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: 19.580915 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive