methyl 3-{4-[(2-bromo-5-fluorophenyl)methoxy]phenyl}propanoate

• ChemBase ID: 112978
• Molecular Formular: C17H16BrFO3
• Molecular Mass: 367.2095432
• Monoisotopic Mass: 366.02668459
• SMILES: c1(c(ccc(c1)F)Br)COc1ccc(CCC(=O)OC)cc1
• Canonical SMILES: COC(=O)CCc1ccc(cc1)OCc1cc(F)ccc1Br
• InChI: InChI=1S/C17H16BrFO3/c1-21-17(20)9-4-12-2-6-15(7-3-12)22-11-13-10-14(19)5-8-16(13)18/h2-3,5-8,10H,4,9,11H2,1H3
• InChIKey: KXEWTZHGAMRSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[(2-bromo-5-fluorophenyl)methoxy]phenyl}propanoate
• IUPAC Traditional name: methyl 3-{4-[(2-bromo-5-fluorophenyl)methoxy]phenyl}propanoate
• Synonyms: methyl 3-{4-[(2-bromo-5-fluorophenyl)methoxy]phenyl}propanoate

Database IDs

• PubChem SID: 162106811
• PubChem CID: 71300221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6797132
• LogD (pH = 7.4): 4.6797132
• Log P: 4.6797132
• Molar Refractivity: 85.6507 cm^3
• Polarizability: 33.06044 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >97%