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

• ChemBase ID: 85877
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: n1c(scc1C)CC#N
• Canonical SMILES: Cc1csc(n1)CC#N
• InChI: InChI=1S/C6H6N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2H2,1H3
• InChIKey: XSRRCOBFMZWKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19785-39-8
• MDL Number: MFCD03011392
• PubChem SID: 162072993
• PubChem CID: 737184

CALCULATED PROPERTIES

• Acid pKa: 11.13109
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8366192
• LogD (pH = 7.4): 0.83656985
• Log P: 0.8366508
• Molar Refractivity: 35.622 cm^3
• Polarizability: 13.418227 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.407

Product Information

• Purity: 95%; 97%; 98%