3-(thiophen-2-yl)aniline hydrochloride

• ChemBase ID: 254744
• Molecular Formular: C10H10ClNS
• Molecular Mass: 211.7111
• Monoisotopic Mass: 211.02224801
• SMILES: c1(sccc1)c1cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)c1cccs1.Cl
• InChI: InChI=1S/C10H9NS.ClH/c11-9-4-1-3-8(7-9)10-5-2-6-12-10;/h1-7H,11H2;1H
• InChIKey: NGSBHFVOWMQLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(thiophen-2-yl)aniline hydrochloride
• Synonyms: 3-(thiophen-2-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD08059553
• PubChem SID: 164310654
• PubChem CID: 44717161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5541916
• LogD (pH = 7.4): 2.5685077
• Log P: 2.5686932
• Molar Refractivity: 52.7845 cm^3
• Polarizability: 21.11979 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%