3-(thiophen-2-yl)benzonitrile

• ChemBase ID: 101268
• Molecular Formular: C11H7NS
• Molecular Mass: 185.24498
• Monoisotopic Mass: 185.02992023
• SMILES: c1(sccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1cccs1
• InChI: InChI=1S/C11H7NS/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H
• InChIKey: DIILPQRSOQWSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)benzonitrile
• IUPAC Traditional name: 3-(thiophen-2-yl)benzonitrile
• Synonyms: 3-thien-2-ylbenzonitrile

Database IDs

• CAS Number: 380626-35-7
• MDL Number: MFCD02323389
• PubChem SID: 162087977
• PubChem CID: 4645033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2537155
• LogD (pH = 7.4): 3.2537155
• Log P: 3.2537155
• Molar Refractivity: 53.8057 cm^3
• Polarizability: 21.80217 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%