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

• ChemBase ID: 40267
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=C\C(=O)O)/c1c(Oc2ccc(cc2)C)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1ccc(cc1)C
• InChI: InChI=1S/C16H14O3/c1-12-6-9-14(10-7-12)19-15-5-3-2-4-13(15)8-11-16(17)18/h2-11H,1H3,(H,17,18)/b11-8+
• InChIKey: PXNQHBBTUXRJAP-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01568766
• PubChem SID: 162045030
• PubChem CID: 5399133

CALCULATED PROPERTIES

• Acid pKa: 3.969203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6107237
• LogD (pH = 7.4): 0.97332764
• Log P: 4.149795
• Molar Refractivity: 74.3419 cm^3
• Polarizability: 28.286263 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%