(2E)-3-(1-benzofuran-2-yl)prop-2-enoic acid

• ChemBase ID: 252628
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c1(oc2c(c1)cccc2)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc2c(o1)cccc2
• InChI: InChI=1S/C11H8O3/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-7H,(H,12,13)/b6-5+
• InChIKey: SCFAXPKHRUZJFC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-benzofuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-benzofuran-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1-benzofuran-2-yl)acrylic acid

Database IDs

• CAS Number: 57329-40-5
• MDL Number: MFCD03002764
• PubChem SID: 164308538
• PubChem CID: 12589383

CALCULATED PROPERTIES

• Acid pKa: 3.9861994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69247484
• LogD (pH = 7.4): -0.9517214
• Log P: 2.2152107
• Molar Refractivity: 51.7785 cm^3
• Polarizability: 20.569548 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.799

Product Information

• Purity: 95%