2-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

• ChemBase ID: 27062
• Molecular Formular: C9H9ClN2OS
• Molecular Mass: 228.69856
• Monoisotopic Mass: 228.0124116
• SMILES: c1(c(c(c(s1)C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C#N)C)C
• InChI: InChI=1S/C9H9ClN2OS/c1-5-6(2)14-9(7(5)4-11)12-8(13)3-10/h3H2,1-2H3,(H,12,13)
• InChIKey: FIXRIQLWMBHSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
• Synonyms: 2-Chloro-N-(3-cyano-4,5-dimethylthien-2-yl)-acetamide; 2-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

Database IDs

• CAS Number: 124476-88-6
• MDL Number: MFCD02249755
• PubChem SID: 160990369
• PubChem CID: 1992011

CALCULATED PROPERTIES

• Acid pKa: 10.242814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7101088
• LogD (pH = 7.4): 2.7095242
• Log P: 2.7101164
• Molar Refractivity: 57.759 cm^3
• Polarizability: 21.154245 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.933

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%