3-(thiophen-2-yl)aniline

• ChemBase ID: 91760
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: s1cccc1c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1cccs1
• InChI: InChI=1S/C10H9NS/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H,11H2
• InChIKey: YUTPSMJOCLLMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)aniline
• IUPAC Traditional name: 3-(thiophen-2-yl)aniline
• Synonyms: 3-(Thien-2-yl)aniline; 3-(2-thienyl)aniline; 3-(thiophen-2-yl)aniline

Database IDs

• CAS Number: 92057-12-0
• MDL Number: MFCD05022493
• PubChem SID: 162078459
• PubChem CID: 2794681

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; 44 - 46°C
• Hydrophobicity(logP): 2.699

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%