1-(3-bromopropoxy)-2-fluorobenzene

• ChemBase ID: 15782
• Molecular Formular: C9H10BrFO
• Molecular Mass: 233.0775032
• Monoisotopic Mass: 231.98990516
• SMILES: c1ccc(c(c1)OCCCBr)F
• Canonical SMILES: BrCCCOc1ccccc1F
• InChI: InChI=1S/C9H10BrFO/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2
• InChIKey: GDBROVZRIQZCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00596662
• PubChem SID: 160979089
• PubChem CID: 7172293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8682213
• LogD (pH = 7.4): 2.8682213
• Log P: 2.8682213
• Molar Refractivity: 49.9298 cm^3
• Polarizability: 19.009188 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false