2,3-dihydro-1-benzofuran-3-amine

• ChemBase ID: 307610
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c12c(OCC1N)cccc2
• Canonical SMILES: NC1COc2c1cccc2
• InChI: InChI=1S/C8H9NO/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,7H,5,9H2
• InChIKey: PLCGAGSBVAGXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-3-amine
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-3-amine
• Synonyms: 2,3-dihydro-1-benzofuran-3-amine; 2,3-DIHYDRO-BENZOFURAN-3-YLAMINE

Database IDs

• CAS Number: 109926-35-4
• MDL Number: MFCD06738729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.979428
• LogD (pH = 7.4): -0.48642296
• Log P: 0.82958513
• Molar Refractivity: 38.6958 cm^3
• Polarizability: 15.483711 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%