2-(2,4-dichlorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 293831
• Molecular Formular: C8H10Cl3N
• Molecular Mass: 226.5307
• Monoisotopic Mass: 224.98788237
• SMILES: Cl.Clc1c(CCN)ccc(c1)Cl
• Canonical SMILES: NCCc1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C8H9Cl2N.ClH/c9-7-2-1-6(3-4-11)8(10)5-7;/h1-2,5H,3-4,11H2;1H
• InChIKey: SUTBHAZVOAYDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)ethanamine hydrochloride
• Synonyms: (2,4-Dichlorobenzyl)methylamine hydrochloride

Database IDs

• CAS Number: 90389-07-4
• MDL Number: MFCD04117880
• PubChem SID: 180679362
• PubChem CID: 53420341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4082902
• LogD (pH = 7.4): 0.37354144
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.196634 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%