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

• ChemBase ID: 250384
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(c(oc2c1cccc2)CC)/C=C/C(=O)O
• Canonical SMILES: CCc1oc2c(c1/C=C/C(=O)O)cccc2
• InChI: InChI=1S/C13H12O3/c1-2-11-10(7-8-13(14)15)9-5-3-4-6-12(9)16-11/h3-8H,2H2,1H3,(H,14,15)/b8-7+
• InChIKey: FQMDNBOMVIMWDA-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91902-94-2
• MDL Number: MFCD07345517
• PubChem SID: 164306294
• PubChem CID: 7131018

CALCULATED PROPERTIES

• Acid pKa: 4.194287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6931993
• LogD (pH = 7.4): -0.020042475
• Log P: 3.0172935
• Molar Refractivity: 61.5747 cm^3
• Polarizability: 24.176073 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 3.83

Product Information

• Purity: 95%