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

• ChemBase ID: 811053
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: NC1COc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(N)CO2
• InChI: InChI=1S/C8H8ClNO/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3,7H,4,10H2
• InChIKey: YAWYQNCCQCICHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1-benzofuran-3-amine
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1-benzofuran-3-amine
• Synonyms: 5-CHLORO-2,3-DIHYDRO-BENZOFURAN-3-YLAMINE

Database IDs

• CAS Number: 769-21-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3245989
• LogD (pH = 7.4): 0.22605287
• Log P: 1.4336298
• Molar Refractivity: 43.5006 cm^3
• Polarizability: 17.343954 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%