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

• ChemBase ID: 279344
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1(c(CCl)cccc1Br)OC
• Canonical SMILES: COc1c(CCl)cccc1Br
• InChI: InChI=1S/C8H8BrClO/c1-11-8-6(5-10)3-2-4-7(8)9/h2-4H,5H2,1H3
• InChIKey: ACTKSXMDDRXZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14656773
• PubChem SID: 164335254
• PubChem CID: 54595251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1715693
• LogD (pH = 7.4): 3.1715693
• Log P: 3.1715693
• Molar Refractivity: 50.0109 cm^3
• Polarizability: 19.392342 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.396

Product Information

• Purity: 95%