2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 250603
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: n1c(csc1CC#N)c1ccc(cc1)C
• Canonical SMILES: N#CCc1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H10N2S/c1-9-2-4-10(5-3-9)11-8-15-12(14-11)6-7-13/h2-5,8H,6H2,1H3
• InChIKey: YMRPDXAXRLGWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 250579-91-0
• MDL Number: MFCD00728029
• PubChem SID: 164306513
• PubChem CID: 2742455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2517726
• LogD (pH = 7.4): 3.2516856
• Log P: 3.2517776
• Molar Refractivity: 60.8359 cm^3
• Polarizability: 24.348442 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.073177

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%