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

• ChemBase ID: 40814
• Molecular Formular: C15H11IO3
• Molecular Mass: 366.15051
• Monoisotopic Mass: 365.97529221
• SMILES: C(=C\C(=O)O)/c1c(Oc2ccc(I)cc2)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1ccc(cc1)I
• InChI: InChI=1S/C15H11IO3/c16-12-6-8-13(9-7-12)19-14-4-2-1-3-11(14)5-10-15(17)18/h1-10H,(H,17,18)/b10-5+
• InChIKey: WSUWGRWJBWUZAC-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02091016; MFCD01814779
• PubChem SID: 162045577
• PubChem CID: 5706811

CALCULATED PROPERTIES

• Acid pKa: 3.8052495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8681924
• LogD (pH = 7.4): 1.305354
• Log P: 4.565318
• Molar Refractivity: 82.6632 cm^3
• Polarizability: 31.606453 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C; 212-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%