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

• ChemBase ID: 74241
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: n1c(scc1c1ccccc1)CC#N
• Canonical SMILES: N#CCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C11H8N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6H2
• InChIKey: SOFCSIBVJROWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41381-89-9
• MDL Number: MFCD00551791
• PubChem SID: 162039160
• PubChem CID: 704539

CALCULATED PROPERTIES

• Acid pKa: 11.072371
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7383513
• LogD (pH = 7.4): 2.738264
• Log P: 2.7383564
• Molar Refractivity: 55.7947 cm^3
• Polarizability: 22.583908 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 59 - 61°C
• Partition Coefficient: 1.88
• Hydrophobicity(logP): 2.006

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%