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

• ChemBase ID: 799346
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: NC1COc2c1cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(N)CO2
• InChI: InChI=1S/C8H8BrNO/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3,7H,4,10H2
• InChIKey: XZTALTPLRPQESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1-benzofuran-3-amine
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1-benzofuran-3-amine
• Synonyms: 5-Bromo-2,3-dihydro-benzofuran-3-ylamine; 5-BROMO-2,3-DIHYDRO-3-BENZOFURANAMINE

Database IDs

• CAS Number: 885280-79-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1737274
• LogD (pH = 7.4): 0.3628993
• Log P: 1.5983378
• Molar Refractivity: 46.3186 cm^3
• Polarizability: 18.28618 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%