2,3-dihydro-1-benzofuran-7-carbaldehyde

• ChemBase ID: 74493
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: O1CCc2c1c(ccc2)C=O
• Canonical SMILES: O=Cc1cccc2c1OCC2
• InChI: InChI=1S/C9H8O2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-3,6H,4-5H2
• InChIKey: CLXXUGOCVBQNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-7-carbaldehyde
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-carbaldehyde
• Synonyms: 2,3-dihydrobenzofuran-7-carbaldehyde; 2,3-Dihydrobenzofuran-7-carboxaldehyde; 2,3-dihydro-1-benzofuran-7-carbaldehyde

Database IDs

• CAS Number: 196799-45-8
• MDL Number: MFCD06200853
• PubChem SID: 162039412
• PubChem CID: 2795018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5679654
• LogD (pH = 7.4): 1.5679654
• Log P: 1.5679654
• Molar Refractivity: 42.4148 cm^3
• Polarizability: 15.774511 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-55°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: >97%; 95+%; 97%