2-(4-chlorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 811116
• Molecular Formular: C8H11Cl2N
• Molecular Mass: 192.08564
• Monoisotopic Mass: 191.02685472
• SMILES: Cl.NCCc1ccc(cc1)Cl
• Canonical SMILES: NCCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C8H10ClN.ClH/c9-8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H
• InChIKey: RAQLDEHFRPTIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)ethanamine hydrochloride
• Synonyms: 2-(4-CHLORO-PHENYL)-ETHYLAMINE HCL

Database IDs

• CAS Number: 156-41-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.017461
• LogD (pH = 7.4): -0.3024305
• Log P: 1.9917201
• Molar Refractivity: 44.0912 cm^3
• Polarizability: 17.317371 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%