(2E)-3-(2-phenoxyphenyl)prop-2-enoic acid

• ChemBase ID: 40052
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: C(=C\C(=O)O)/c1c(Oc2ccccc2)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C15H12O3/c16-15(17)11-10-12-6-4-5-9-14(12)18-13-7-2-1-3-8-13/h1-11H,(H,16,17)/b11-10+
• InChIKey: SDXHWGNPWXDXTC-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-phenoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-phenoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(2-Phenoxyphenyl)acrylic acid

Database IDs

• CAS Number: 95433-16-2
• MDL Number: MFCD01568728
• PubChem SID: 162044815
• PubChem CID: 5399122

CALCULATED PROPERTIES

• Acid pKa: 3.9458551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0748436
• LogD (pH = 7.4): 0.44707555
• Log P: 3.6363735
• Molar Refractivity: 69.3007 cm^3
• Polarizability: 26.521439 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%