4-(1,3-thiazol-2-yl)benzonitrile

• ChemBase ID: 101234
• Molecular Formular: C10H6N2S
• Molecular Mass: 186.23304
• Monoisotopic Mass: 186.0251692
• SMILES: c1(nccs1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1nccs1
• InChI: InChI=1S/C10H6N2S/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-6H
• InChIKey: GQOYRKGGFBHUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 672324-84-4
• MDL Number: MFCD09025835
• PubChem SID: 162086812
• PubChem CID: 10511931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5124085
• LogD (pH = 7.4): 2.5128987
• Log P: 2.5129051
• Molar Refractivity: 62.0896 cm^3
• Polarizability: 20.206501 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%