2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetonitrile

• ChemBase ID: 83219
• Molecular Formular: C5H4N2OS
• Molecular Mass: 140.16306
• Monoisotopic Mass: 140.00443376
• SMILES: N1=C(SCC1=O)CC#N
• Canonical SMILES: C(C1=NC(=O)CS1)C#N
• InChI: InChI=1S/C5H4N2OS/c6-2-1-5-7-4(8)3-9-5/h1,3H2
• InChIKey: LXFWWRBPFWGVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-oxo-5H-1,3-thiazol-2-yl)acetonitrile
• Synonyms: 2-(Cyanomethyl)-4,5-dihydro-4-oxo-1,3-thiazole; (4,5-Dihydro-4-oxo-1,3-thiazol-2-yl)acetonitrile 96%; (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetonitrile

Database IDs

• CAS Number: 74246-64-3
• MDL Number: MFCD00052566
• PubChem SID: 162070338
• PubChem CID: 2737272

CALCULATED PROPERTIES

• Acid pKa: 12.275889
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43348327
• LogD (pH = 7.4): -0.433489
• Log P: -0.4334832
• Molar Refractivity: 34.0434 cm^3
• Polarizability: 13.004913 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°C; 184 - 185°C
• Hydrophobicity(logP): -1.052

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%