1-(3-bromopropoxy)-2-methoxybenzene

• ChemBase ID: 310729
• Molecular Formular: C10H13BrO2
• Molecular Mass: 245.11302
• Monoisotopic Mass: 244.00989166
• SMILES: c1(c(OCCCBr)cccc1)OC
• Canonical SMILES: BrCCCOc1ccccc1OC
• InChI: InChI=1S/C10H13BrO2/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: DFYOBINAKRYPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67563-72-8
• MDL Number: MFCD00596668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5678482
• LogD (pH = 7.4): 2.5678482
• Log P: 2.5678482
• Molar Refractivity: 56.1766 cm^3
• Polarizability: 21.749937 Å^3
• Polar Surface Area: 18.46 Å^2