2-(2,3-dichlorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 259285
• Molecular Formular: C8H10Cl3N
• Molecular Mass: 226.5307
• Monoisotopic Mass: 224.98788237
• SMILES: c1(c(Cl)cccc1CCN)Cl.Cl
• Canonical SMILES: NCCc1cccc(c1Cl)Cl.Cl
• InChI: InChI=1S/C8H9Cl2N.ClH/c9-7-3-1-2-6(4-5-11)8(7)10;/h1-3H,4-5,11H2;1H
• InChIKey: CNLHJEOJZUHWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,3-dichlorophenyl)ethanamine hydrochloride
• Synonyms: 2-(2,3-dichlorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11858007
• PubChem SID: 164315195
• PubChem CID: 42945033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.40766793
• LogD (pH = 7.4): 0.3815586
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.227419 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.739

Product Information

• Purity: 95%