methyl 4-(2-fluorophenoxy)butanoate

• ChemBase ID: 247710
• Molecular Formular: C11H13FO3
• Molecular Mass: 212.2175232
• Monoisotopic Mass: 212.0848725
• SMILES: C(=O)(OC)CCCOc1c(F)cccc1
• Canonical SMILES: COC(=O)CCCOc1ccccc1F
• InChI: InChI=1S/C11H13FO3/c1-14-11(13)7-4-8-15-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: WJHGOMVMNRMMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-fluorophenoxy)butanoate
• IUPAC Traditional name: methyl 4-(2-fluorophenoxy)butanoate
• Synonyms: methyl 4-(2-fluorophenoxy)butanoate

Database IDs

• MDL Number: MFCD12168354
• PubChem SID: 164303620
• PubChem CID: 43378056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.107828
• LogD (pH = 7.4): 2.107828
• Log P: 2.107828
• Molar Refractivity: 53.0457 cm^3
• Polarizability: 20.693333 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.573

Product Information

• Purity: 95%