1-fluoro-3-(propan-2-yloxy)benzene

• ChemBase ID: 97175
• Molecular Formular: C9H11FO
• Molecular Mass: 154.1814432
• Monoisotopic Mass: 154.07939319
• SMILES: O(c1cc(ccc1)F)C(C)C
• Canonical SMILES: CC(Oc1cccc(c1)F)C
• InChI: InChI=1S/C9H11FO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,1-2H3
• InChIKey: INDGWZOOYLDIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-fluoro-3-isopropoxybenzene
• Synonyms: 1-Fluoro-3-isopropoxybenzene; 2-(3-Fluorophenoxy)propane 97%

Database IDs

• MDL Number: MFCD00070800
• PubChem SID: 162083787
• PubChem CID: 2737460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7316594
• LogD (pH = 7.4): 2.7316594
• Log P: 2.7316594
• Molar Refractivity: 41.905 cm^3
• Polarizability: 16.18422 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant