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

• ChemBase ID: 39844
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: O(c1c(cccc1)C#N)c1c(/C=C/C(=O)O)cccc1
• Canonical SMILES: N#Cc1ccccc1Oc1ccccc1/C=C/C(=O)O
• InChI: InChI=1S/C16H11NO3/c17-11-13-6-2-4-8-15(13)20-14-7-3-1-5-12(14)9-10-16(18)19/h1-10H,(H,18,19)/b10-9+
• InChIKey: XLZKQYPVLCUOAO-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[2-(2-Cyanophenoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD03844846
• PubChem SID: 161003151
• PubChem CID: 5706780

CALCULATED PROPERTIES

• Acid pKa: 3.2960012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3058205
• LogD (pH = 7.4): 0.065524995
• Log P: 3.4924695
• Molar Refractivity: 75.0223 cm^3
• Polarizability: 28.351513 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%