(2E)-3-[2-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 42644
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: C(=C\C(=O)O)/c1c(OCC#C)cccc1
• Canonical SMILES: C#CCOc1ccccc1/C=C/C(=O)O
• InChI: InChI=1S/C12H10O3/c1-2-9-15-11-6-4-3-5-10(11)7-8-12(13)14/h1,3-8H,9H2,(H,13,14)/b8-7+
• InChIKey: DGBJZHZBHGQIEW-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[2-(2-Propynyloxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD03001305
• PubChem SID: 162047407
• PubChem CID: 5706857

CALCULATED PROPERTIES

• Acid pKa: 3.996937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69407547
• LogD (pH = 7.4): -0.9543261
• Log P: 2.2064981
• Molar Refractivity: 57.1033 cm^3
• Polarizability: 21.298878 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%