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

• ChemBase ID: 44193
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: C(=O)(/C=C/c1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C15H12O3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-11H,(H,16,17)/b10-9+
• InChIKey: RYTBBLWPDBZDHT-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77124-20-0
• MDL Number: MFCD00736661
• PubChem SID: 162048956
• PubChem CID: 735856

CALCULATED PROPERTIES

• Acid pKa: 3.7821336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9169201
• LogD (pH = 7.4): 0.36587703
• Log P: 3.6363735
• Molar Refractivity: 69.3007 cm^3
• Polarizability: 26.519829 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 115 °C; 114-115°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%