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

• ChemBase ID: 244712
• Molecular Formular: C8H8Br2
• Molecular Mass: 263.95712
• Monoisotopic Mass: 261.89927426
• SMILES: c1(c(Br)cccc1CBr)C
• Canonical SMILES: BrCc1cccc(c1C)Br
• InChI: InChI=1S/C8H8Br2/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3
• InChIKey: XVLACHXVYBTTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11847532
• PubChem SID: 164300622
• PubChem CID: 22672648

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: 19.58212 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.236

Product Information

• Purity: 95%