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

• ChemBase ID: 244641
• Molecular Formular: C8H8BrCl
• Molecular Mass: 219.50612
• Monoisotopic Mass: 217.94978994
• SMILES: c1(c(Br)cccc1CCl)C
• Canonical SMILES: ClCc1cccc(c1C)Br
• InChI: InChI=1S/C8H8BrCl/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,5H2,1H3
• InChIKey: RBLQMXTZTSXCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18392018
• PubChem SID: 164300551
• PubChem CID: 20072359

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8426619
• LogD (pH = 7.4): 3.8426619
• Log P: 3.8426619
• Molar Refractivity: 48.5889 cm^3
• Polarizability: 18.563427 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.016

Product Information

• Purity: 95%