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

• ChemBase ID: 247783
• Molecular Formular: C8H8BrCl
• Molecular Mass: 219.50612
• Monoisotopic Mass: 217.94978994
• SMILES: c1(c(ccc(c1)Br)CCl)C
• Canonical SMILES: ClCc1ccc(cc1C)Br
• InChI: InChI=1S/C8H8BrCl/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,5H2,1H3
• InChIKey: VSKUGNLAWMBJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(chloromethyl)-2-methylbenzene
• IUPAC Traditional name: 4-bromo-1-(chloromethyl)-2-methylbenzene
• Synonyms: 4-bromo-1-(chloromethyl)-2-methylbenzene

Database IDs

• MDL Number: MFCD12025012
• PubChem SID: 164303693
• PubChem CID: 20072358

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: 18.562159 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%