1,3-thiazole-4-carbonitrile

• ChemBase ID: 67098
• Molecular Formular: C4H2N2S
• Molecular Mass: 110.13708
• Monoisotopic Mass: 109.99386907
• SMILES: s1cnc(c1)C#N
• Canonical SMILES: c1scnc1C#N
• InChI: InChI=1S/C4H2N2S/c5-1-4-2-7-3-6-4/h2-3H
• InChIKey: PNAFRZGWUVQUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-4-carbonitrile
• IUPAC Traditional name: 1,3-thiazole-4-carbonitrile
• Synonyms: 4-Cyanothiazole

Database IDs

• CAS Number: 1452-15-9
• MDL Number: MFCD00137817
• PubChem SID: 162032834
• PubChem CID: 15069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8739851
• LogD (pH = 7.4): 0.8739851
• Log P: 0.8739851
• Molar Refractivity: 26.616 cm^3
• Polarizability: 9.998394 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%