3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 40502
• Molecular Formular: C15H11FO3
• Molecular Mass: 258.2444432
• Monoisotopic Mass: 258.06922243
• SMILES: C(=C\C(=O)O)/c1c(Oc2ccc(F)cc2)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C15H11FO3/c16-12-6-8-13(9-7-12)19-14-4-2-1-3-11(14)5-10-15(17)18/h1-10H,(H,17,18)/b10-5+
• InChIKey: BXEPYPAITBZKTN-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[2-(4-Fluorophenoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD02091006; MFCD01568896
• PubChem SID: 162045265
• PubChem CID: 5399136

CALCULATED PROPERTIES

• Acid pKa: 3.646144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9282516
• LogD (pH = 7.4): 0.45270056
• Log P: 3.7790754
• Molar Refractivity: 69.5171 cm^3
• Polarizability: 26.189205 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%