2-cyclopropyl-5-hydroxy-1-benzofuran-3-carbaldehyde

• ChemBase ID: 41960
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(c(c2c(o1)ccc(c2)O)C=O)C1CC1
• Canonical SMILES: O=Cc1c(oc2c1cc(O)cc2)C1CC1
• InChI: InChI=1S/C12H10O3/c13-6-10-9-5-8(14)3-4-11(9)15-12(10)7-1-2-7/h3-7,14H,1-2H2
• InChIKey: KEAXHKGDLMGQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-hydroxy-1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 2-cyclopropyl-5-hydroxy-1-benzofuran-3-carbaldehyde
• Synonyms: 2-Cyclopropyl-5-hydroxy-1-benzofuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD11840949
• PubChem SID: 162046723
• PubChem CID: 36995426

CALCULATED PROPERTIES

• Acid pKa: 9.003795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1645017
• LogD (pH = 7.4): 2.1540241
• Log P: 2.1646369
• Molar Refractivity: 55.8071 cm^3
• Polarizability: 21.92309 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%