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

• ChemBase ID: 40264
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(=C\C(=O)O)/c1c(Oc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)Oc1ccccc1/C=C/C(=O)O
• InChI: InChI=1S/C16H14O4/c1-19-13-7-9-14(10-8-13)20-15-5-3-2-4-12(15)6-11-16(17)18/h2-11H,1H3,(H,17,18)/b11-6+
• InChIKey: RUKABNVTKNTHTM-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01568763
• PubChem SID: 162045027
• PubChem CID: 5399131

CALCULATED PROPERTIES

• Acid pKa: 3.7642512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.741973
• LogD (pH = 7.4): 0.2002666
• Log P: 3.478702
• Molar Refractivity: 75.7639 cm^3
• Polarizability: 29.036684 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210 °C; 208-210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%