1-(benzyloxy)-3-fluorobenzene

• ChemBase ID: 94675
• Molecular Formular: C13H11FO
• Molecular Mass: 202.2242432
• Monoisotopic Mass: 202.07939319
• SMILES: Fc1cc(ccc1)OCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H11FO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
• InChIKey: DIQOSFBOCFVINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-fluorobenzene
• IUPAC Traditional name: 1-(benzyloxy)-3-fluorobenzene
• Synonyms: 3-(Benzyloxy)fluorobenzene 98%

Database IDs

• CAS Number: 72216-35-4
• MDL Number: MFCD06409983
• PubChem SID: 162081329
• PubChem CID: 11629801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6827495
• LogD (pH = 7.4): 3.6827495
• Log P: 3.6827495
• Molar Refractivity: 57.3502 cm^3
• Polarizability: 22.083107 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C
• Boiling Point: 185°C

Safety Information

• Storage Warning: Irritant