(2E)-3-[2-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 40505
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: C(=C\C(=O)O)/c1c(Oc2cc(cc(c2)C)C)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H16O3/c1-12-9-13(2)11-15(10-12)20-16-6-4-3-5-14(16)7-8-17(18)19/h3-11H,1-2H3,(H,18,19)/b8-7+
• InChIKey: UKEFOBQXMYMYDC-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[2-(3,5-Dimethylphenoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD01568906; MFCD02091008
• PubChem SID: 162045268
• PubChem CID: 5706793

CALCULATED PROPERTIES

• Acid pKa: 3.8091166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9698255
• LogD (pH = 7.4): 1.4050441
• Log P: 4.663216
• Molar Refractivity: 79.3831 cm^3
• Polarizability: 30.052414 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%