[(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 264799
• Molecular Formular: C10H11Cl2N
• Molecular Mass: 216.10704
• Monoisotopic Mass: 215.02685472
• SMILES: C(#C)CNCc1c(Cl)cccc1.Cl
• Canonical SMILES: C#CCNCc1ccccc1Cl.Cl
• InChI: InChI=1S/C10H10ClN.ClH/c1-2-7-12-8-9-5-3-4-6-10(9)11;/h1,3-6,12H,7-8H2;1H
• InChIKey: XBHKDGRGUIDLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: [(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride
• Synonyms: [(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD07170786
• PubChem SID: 164320709
• PubChem CID: 17332733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.17357124
• LogD (pH = 7.4): 1.8691707
• Log P: 2.3637223
• Molar Refractivity: 51.691 cm^3
• Polarizability: 19.986874 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%