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

• ChemBase ID: 41873
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: c1(sc(cc1)CC#N)C(=O)c1ccc(cc1)OC
• Canonical SMILES: N#CCc1ccc(s1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C14H11NO2S/c1-17-11-4-2-10(3-5-11)14(16)13-7-6-12(18-13)8-9-15/h2-7H,8H2,1H3
• InChIKey: IZPNLJLNKZVUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00664571
• PubChem SID: 162046636
• PubChem CID: 2764155

CALCULATED PROPERTIES

• Acid pKa: 11.880059
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0159454
• LogD (pH = 7.4): 3.0159311
• Log P: 3.0159454
• Molar Refractivity: 70.0576 cm^3
• Polarizability: 26.69045 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• 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%