3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid

• ChemBase ID: 10506
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C(=O)(/C=C/c1cc2c(OCC2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)CCO2
• InChI: InChI=1S/C11H10O3/c12-11(13)4-2-8-1-3-10-9(7-8)5-6-14-10/h1-4,7H,5-6H2,(H,12,13)/b4-2+
• InChIKey: KNKNRFWCOVWKHJ-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid; (2E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid; (2E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2,3-Dihydrobenzo[b]furan-5-yl)prop-2-enoic acid; (2E)-3-(2,3-Dihydro-1-benzofuran-5-yl)prop-2-enoic acid; (E)-3-(2,3-Dihydrobenzo[b]furan-5-yl)acrylic acid; 3-(2,3-Dihydro-1-benzofuran-5-yl)acrylic acid; (2E)-3-(2,3-dihydro-1-benzofuran-5-yl)acrylic acid

Database IDs

• CAS Number: 203505-84-4; 198707-57-2
• MDL Number: MFCD03002828
• PubChem SID: 160973813
• PubChem CID: 5706572

CALCULATED PROPERTIES

• Acid pKa: 4.0573816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56382936
• LogD (pH = 7.4): -1.1069345
• Log P: 2.0183034
• Molar Refractivity: 52.8327 cm^3
• Polarizability: 19.75143 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 170-173°C; 175 - 177°C
• Hydrophobicity(logP): 2.143

Safety Information

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

Product Information

• Purity: >95%; 95%