6,7-dichloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride

• ChemBase ID: 271065
• Molecular Formular: C8H8Cl3NO
• Molecular Mass: 240.51422
• Monoisotopic Mass: 238.96714692
• SMILES: c12c(ccc(c1Cl)Cl)C(CO2)N.Cl
• Canonical SMILES: NC1COc2c1ccc(c2Cl)Cl.Cl
• InChI: InChI=1S/C8H7Cl2NO.ClH/c9-5-2-1-4-6(11)3-12-8(4)7(5)10;/h1-2,6H,3,11H2;1H
• InChIKey: WKSMBXXHCXDUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride
• IUPAC Traditional name: 6,7-dichloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride
• Synonyms: 6,7-dichloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride

Database IDs

• MDL Number: MFCD17977060
• PubChem SID: 164326975
• PubChem CID: 50988686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7157297
• LogD (pH = 7.4): 0.839555
• Log P: 2.0376744
• Molar Refractivity: 48.3054 cm^3
• Polarizability: 19.316286 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%