2-(5-acetylthiophen-2-yl)acetonitrile

• ChemBase ID: 41630
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: c1(sc(cc1)CC#N)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(s1)CC#N
• InChI: InChI=1S/C8H7NOS/c1-6(10)8-3-2-7(11-8)4-5-9/h2-3H,4H2,1H3
• InChIKey: RTCOCAXVCVPSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-acetylthiophen-2-yl)acetonitrile
• Synonyms: 2-(5-Acetyl-2-thienyl)acetonitrile

Database IDs

• CAS Number: 107701-61-1
• MDL Number: MFCD00665058
• PubChem SID: 162046393
• PubChem CID: 2764041

CALCULATED PROPERTIES

• Acid pKa: 11.885105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2719111
• LogD (pH = 7.4): 1.2718971
• Log P: 1.2719113
• Molar Refractivity: 43.4217 cm^3
• Polarizability: 16.28375 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%