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

• ChemBase ID: 265756
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c12c(OCC1N)cccc2.Cl
• Canonical SMILES: NC1COc2c1cccc2.Cl
• InChI: InChI=1S/C8H9NO.ClH/c9-7-5-10-8-4-2-1-3-6(7)8;/h1-4,7H,5,9H2;1H
• InChIKey: IVRJMBYBAPVRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-3-amine hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-3-amine hydrochloride
• Synonyms: 2,3-dihydro-1-benzofuran-3-amine hydrochloride

Database IDs

• MDL Number: MFCD08544174
• PubChem SID: 164321666
• PubChem CID: 47002508

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

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%