(1S)-1-(2,3,4-trichlorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 270413
• Molecular Formular: C8H9Cl4N
• Molecular Mass: 260.97576
• Monoisotopic Mass: 258.94891001
• SMILES: c1(c(ccc(c1Cl)Cl)[C@@H](N)C)Cl.Cl
• Canonical SMILES: C[C@@H](c1ccc(c(c1Cl)Cl)Cl)N.Cl
• InChI: InChI=1S/C8H8Cl3N.ClH/c1-4(12)5-2-3-6(9)8(11)7(5)10;/h2-4H,12H2,1H3;1H/t4-;/m0./s1
• InChIKey: GRTZSVUNIOJDHY-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,3,4-trichlorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(2,3,4-trichlorophenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(2,3,4-trichlorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD17480384
• PubChem SID: 164326323
• PubChem CID: 50988047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36173537
• LogD (pH = 7.4): 1.4443866
• Log P: 3.3277233
• Molar Refractivity: 53.3646 cm^3
• Polarizability: 21.250204 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 3.302

Product Information

• Purity: 95%