3-(thiophen-3-yl)aniline hydrochloride

• ChemBase ID: 268368
• Molecular Formular: C10H10ClNS
• Molecular Mass: 211.7111
• Monoisotopic Mass: 211.02224801
• SMILES: c1(c2cc(N)ccc2)cscc1.Cl
• Canonical SMILES: Nc1cccc(c1)c1cscc1.Cl
• InChI: InChI=1S/C10H9NS.ClH/c11-10-3-1-2-8(6-10)9-4-5-12-7-9;/h1-7H,11H2;1H
• InChIKey: QSYGPAHBIIGMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(thiophen-3-yl)aniline hydrochloride
• Synonyms: 3-(thiophen-3-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD16622098
• PubChem SID: 164324278
• PubChem CID: 47003297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5512936
• LogD (pH = 7.4): 2.5717204
• Log P: 2.5719872
• Molar Refractivity: 53.0004 cm^3
• Polarizability: 21.113483 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.489

Product Information

• Purity: 95%