2-(5-benzoylthiophen-2-yl)acetonitrile

• ChemBase ID: 40011
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: c1(sc(cc1)CC#N)C(=O)c1ccccc1
• Canonical SMILES: N#CCc1ccc(s1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H9NOS/c14-9-8-11-6-7-12(16-11)13(15)10-4-2-1-3-5-10/h1-7H,8H2
• InChIKey: SHIYRKUDCJWDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-benzoylthiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-benzoylthiophen-2-yl)acetonitrile
• Synonyms: 2-(5-Benzoyl-2-thienyl)acetonitrile

Database IDs

• MDL Number: MFCD00664552
• PubChem SID: 162044774
• PubChem CID: 2767278

CALCULATED PROPERTIES

• Acid pKa: 11.878893
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1736166
• LogD (pH = 7.4): 3.1736023
• Log P: 3.173617
• Molar Refractivity: 63.5944 cm^3
• Polarizability: 24.164743 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%