2-(thiophen-3-yl)aniline

• ChemBase ID: 36237
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: c1(c2c(N)cccc2)cscc1
• Canonical SMILES: Nc1ccccc1c1ccsc1
• InChI: InChI=1S/C10H9NS/c11-10-4-2-1-3-9(10)8-5-6-12-7-8/h1-7H,11H2
• InChIKey: DMPDFHZOUOIWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)aniline
• IUPAC Traditional name: 2-(thiophen-3-yl)aniline
• Synonyms: [2-(3-Thienyl)phenyl]amine; 2-(thiophen-3-yl)phenylamine

Database IDs

• CAS Number: 96919-49-2
• MDL Number: MFCD06740170
• PubChem SID: 160999544
• PubChem CID: 4130338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5629542
• LogD (pH = 7.4): 2.5718722
• Log P: 2.5719872
• Molar Refractivity: 53.0004 cm^3
• Polarizability: 21.112953 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%