1-(3-bromopropoxy)-4-fluorobenzene

• ChemBase ID: 15778
• Molecular Formular: C9H10BrFO
• Molecular Mass: 233.0775032
• Monoisotopic Mass: 231.98990516
• SMILES: c1c(ccc(c1)OCCCBr)F
• Canonical SMILES: BrCCCOc1ccc(cc1)F
• InChI: InChI=1S/C9H10BrFO/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
• InChIKey: VKNUENLPKPOOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-4-fluorobenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-4-fluorobenzene
• Synonyms: 1-(3-Bromopropoxy)-4-fluorobenzene

Database IDs

• CAS Number: 1129-78-8
• MDL Number: MFCD00596629
• PubChem SID: 160979085
• PubChem CID: 260004

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: 19.008722 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