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

• ChemBase ID: 234271
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: n1c(scc1CC#N)c1ccccc1
• Canonical SMILES: N#CCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C11H8N2S/c12-7-6-10-8-14-11(13-10)9-4-2-1-3-5-9/h1-5,8H,6H2
• InChIKey: KUEZREUCXWHVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16441-25-1
• MDL Number: MFCD00726791
• PubChem SID: 164290181
• PubChem CID: 223844

CALCULATED PROPERTIES

• Acid pKa: 11.074191
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7383325
• LogD (pH = 7.4): 2.738264
• Log P: 2.7383564
• Molar Refractivity: 66.2829 cm^3
• Polarizability: 21.899122 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%