1-(3,4-dichlorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 261898
• Molecular Formular: C8H10Cl3N
• Molecular Mass: 226.5307
• Monoisotopic Mass: 224.98788237
• SMILES: c1(cc(ccc1Cl)C(N)C)Cl.Cl
• Canonical SMILES: CC(c1ccc(c(c1)Cl)Cl)N.Cl
• InChI: InChI=1S/C8H9Cl2N.ClH/c1-5(11)6-2-3-7(9)8(10)4-6;/h2-5H,11H2,1H3;1H
• InChIKey: LTTRKULQEVDRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)ethanamine hydrochloride
• Synonyms: 1-(3,4-dichlorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12913019
• PubChem SID: 164317808
• PubChem CID: 45791924

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.27120492
• LogD (pH = 7.4): 0.60761535
• Log P: 2.7236786
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 19.299278 Å^3
• Polar Surface Area: 26.02 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.709

Product Information

• Purity: 95%