2-(2,5-dichlorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 275799
• Molecular Formular: C8H10Cl3N
• Molecular Mass: 226.5307
• Monoisotopic Mass: 224.98788237
• SMILES: c1(c(ccc(c1)Cl)Cl)CCN.Cl
• Canonical SMILES: NCCc1cc(Cl)ccc1Cl.Cl
• InChI: InChI=1S/C8H9Cl2N.ClH/c9-7-1-2-8(10)6(5-7)3-4-11;/h1-2,5H,3-4,11H2;1H
• InChIKey: KJEXAWZJQHBSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,5-dichlorophenyl)ethanamine hydrochloride
• Synonyms: 2-(2,5-dichlorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18917415
• PubChem SID: 164331709
• PubChem CID: 54593865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4071832
• LogD (pH = 7.4): 0.38770965
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.193968 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 2.859

Product Information

• Purity: 95%