2-(4-fluorophenoxymethyl)oxirane

• ChemBase ID: 96044
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O1C(C1)COc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C9H9FO2/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2
• InChIKey: CGWDABYOHPEOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)oxirane; 2-[(4-fluorophenoxy)methyl]oxirane
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)oxirane
• Synonyms: 2-[(4-fluorophenoxy)methyl]oxirane

Database IDs

• CAS Number: 18123-82-5
• MDL Number: MFCD00098471
• PubChem SID: 162082693
• PubChem CID: 2724792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7995431
• LogD (pH = 7.4): 1.7995431
• Log P: 1.7995431
• Molar Refractivity: 41.4823 cm^3
• Polarizability: 16.19672 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%; 98%