(4-chlorophenyl)(thiophen-3-yl)methanamine hydrochloride

• ChemBase ID: 263379
• Molecular Formular: C11H11Cl2NS
• Molecular Mass: 260.18274
• Monoisotopic Mass: 258.99892572
• SMILES: c1(C(c2ccc(cc2)Cl)N)cscc1.Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1cscc1)N.Cl
• InChI: InChI=1S/C11H10ClNS.ClH/c12-10-3-1-8(2-4-10)11(13)9-5-6-14-7-9;/h1-7,11H,13H2;1H
• InChIKey: VFPAYYKHIGXDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(thiophen-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-chlorophenyl)(thiophen-3-yl)methanamine hydrochloride
• Synonyms: (4-chlorophenyl)(thiophen-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD13196059
• PubChem SID: 164319289
• PubChem CID: 45792317

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.48031658
• LogD (pH = 7.4): 1.9999825
• Log P: 3.267741
• Molar Refractivity: 60.7248 cm^3
• Polarizability: 23.789967 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 2.801

Product Information

• Purity: 95%