1-(bromomethyl)-3-(methoxymethyl)benzene

• ChemBase ID: 241752
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1c(CBr)cccc1COC
• Canonical SMILES: COCc1cccc(c1)CBr
• InChI: InChI=1S/C9H11BrO/c1-11-7-9-4-2-3-8(5-9)6-10/h2-5H,6-7H2,1H3
• InChIKey: BMGVAPLBALXXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(methoxymethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(methoxymethyl)benzene
• Synonyms: 1-(bromomethyl)-3-(methoxymethyl)benzene

Database IDs

• MDL Number: MFCD15523515
• PubChem SID: 164297662
• PubChem CID: 57975474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.62176
• LogD (pH = 7.4): 2.62176
• Log P: 2.62176
• Molar Refractivity: 50.4755 cm^3
• Polarizability: 19.198303 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%