2-[5-(2,4-dichlorobenzoyl)thiophen-2-yl]acetonitrile

• ChemBase ID: 42092
• Molecular Formular: C13H7Cl2NOS
• Molecular Mass: 296.17178
• Monoisotopic Mass: 294.96254021
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)Cl)sc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(s1)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H7Cl2NOS/c14-8-1-3-10(11(15)7-8)13(17)12-4-2-9(18-12)5-6-16/h1-4,7H,5H2
• InChIKey: ABOHXJWPZYSXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,4-dichlorobenzoyl)thiophen-2-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(2,4-dichlorobenzoyl)thiophen-2-yl]acetonitrile
• Synonyms: 2-[5-(2,4-Dichlorobenzoyl)-2-thienyl]acetonitrile

Database IDs

• MDL Number: MFCD00664601
• PubChem SID: 162046855
• PubChem CID: 2764263

CALCULATED PROPERTIES

• Acid pKa: 11.869402
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3817058
• LogD (pH = 7.4): 4.3816915
• Log P: 4.381706
• Molar Refractivity: 73.204 cm^3
• Polarizability: 27.992039 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%