1-(5-chloro-1-benzofuran-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 276983
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: c1(oc2c(c1)cc(cc2)Cl)C(N)C.Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)C(N)C.Cl
• InChI: InChI=1S/C10H10ClNO.ClH/c1-6(12)10-5-7-4-8(11)2-3-9(7)13-10;/h2-6H,12H2,1H3;1H
• InChIKey: PKRTXJKJSHBKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1-benzofuran-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(5-chloro-1-benzofuran-2-yl)ethanamine hydrochloride
• Synonyms: 1-(5-chloro-1-benzofuran-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19686283
• PubChem SID: 164332893
• PubChem CID: 54594449

CALCULATED PROPERTIES

• Polarizability: 21.776802 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.36340025
• LogD (pH = 7.4): 1.3027513
• Log P: 2.1987584
• Molar Refractivity: 52.4736 cm^3

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.676

Product Information

• Purity: 95%