4-formyl-2-methoxyphenyl 4-fluorobenzoate

• ChemBase ID: 228988
• Molecular Formular: C15H11FO4
• Molecular Mass: 274.2438432
• Monoisotopic Mass: 274.06413705
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OC)c1ccc(cc1)F
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H11FO4/c1-19-14-8-10(9-17)2-7-13(14)20-15(18)11-3-5-12(16)6-4-11/h2-9H,1H3
• InChIKey: FFZDAPSMYHGRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 4-fluorobenzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 4-fluorobenzoate
• Synonyms: 4-Fluoro-benzoic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD00422255
• PubChem SID: 164284898
• PubChem CID: 766120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3322144
• LogD (pH = 7.4): 3.3322144
• Log P: 3.3322144
• Molar Refractivity: 71.1245 cm^3
• Polarizability: 26.604332 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%