3-(thiophen-3-yl)aniline

• ChemBase ID: 92600
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: s1ccc(c1)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1cscc1
• InChI: InChI=1S/C10H9NS/c11-10-3-1-2-8(6-10)9-4-5-12-7-9/h1-7H,11H2
• InChIKey: SHUODWYRFVFGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)aniline
• IUPAC Traditional name: 3-(thiophen-3-yl)aniline
• Synonyms: 3-thien-3-ylaniline; 3-(3-Aminophenyl)thiophene; 3-(Thien-3-yl)aniline 97%

Database IDs

• CAS Number: 161886-96-0
• MDL Number: MFCD06740169
• PubChem SID: 162079298
• PubChem CID: 4130337

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: 88.5-89°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%