2-(2-methyl-1,3-thiazol-4-yl)acetonitrile

• ChemBase ID: 250227
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: n1c(scc1CC#N)C
• Canonical SMILES: Cc1nc(cs1)CC#N
• InChI: InChI=1S/C6H6N2S/c1-5-8-6(2-3-7)4-9-5/h4H,2H2,1H3
• InChIKey: RAPXHYYGOAFSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile
• Synonyms: (2-methyl-1,3-thiazol-4-yl)acetonitrile

Database IDs

• CAS Number: 13458-33-8
• MDL Number: MFCD02706669
• PubChem SID: 164306137
• PubChem CID: 2320580

CALCULATED PROPERTIES

• Acid pKa: 11.200091
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8364443
• LogD (pH = 7.4): 0.8365792
• Log P: 0.8366508
• Molar Refractivity: 35.622 cm^3
• Polarizability: 13.41804 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 0.407

Product Information

• Purity: 95%