1-bromo-2-methoxy-4-methylbenzene

• ChemBase ID: 180237
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: COc1c(ccc(c1)C)Br
• Canonical SMILES: COc1cc(C)ccc1Br
• InChI: InChI=1S/C8H9BrO/c1-6-3-4-7(9)8(5-6)10-2/h3-5H,1-2H3
• InChIKey: OERVAQHUJAFULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methoxy-4-methylbenzene
• IUPAC Traditional name: 1-bromo-2-methoxy-4-methylbenzene
• Synonyms: 2-bromo-5-methylanisole

Database IDs

• PubChem SID: 164236147
• PubChem CID: 10878192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0977485
• LogD (pH = 7.4): 3.0977485
• Log P: 3.0977485
• Molar Refractivity: 45.1852 cm^3
• Polarizability: 17.401018 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true