2-[5-(4-chlorobenzoyl)thiophen-2-yl]acetonitrile

• ChemBase ID: 41343
• Molecular Formular: C13H8ClNOS
• Molecular Mass: 261.72672
• Monoisotopic Mass: 261.00151256
• SMILES: c1(sc(cc1)CC#N)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: N#CCc1ccc(s1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H8ClNOS/c14-10-3-1-9(2-4-10)13(16)12-6-5-11(17-12)7-8-15/h1-6H,7H2
• InChIKey: DIRGQLKUKMYTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-chlorobenzoyl)thiophen-2-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(4-chlorobenzoyl)thiophen-2-yl]acetonitrile
• Synonyms: 2-[5-(4-Chlorobenzoyl)-2-thienyl]acetonitrile

Database IDs

• MDL Number: MFCD00664560
• PubChem SID: 162046106
• PubChem CID: 2763908

CALCULATED PROPERTIES

• Acid pKa: 11.878918
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7776613
• LogD (pH = 7.4): 3.777647
• Log P: 3.7776616
• Molar Refractivity: 68.3992 cm^3
• Polarizability: 26.055634 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%