2-chloro-1,3-thiazole-4-carbonitrile

• ChemBase ID: 291791
• Molecular Formular: C4HClN2S
• Molecular Mass: 144.58214
• Monoisotopic Mass: 143.95489672
• SMILES: N#Cc1csc(Cl)n1
• Canonical SMILES: Clc1nc(cs1)C#N
• InChI: InChI=1S/C4HClN2S/c5-4-7-3(1-6)2-8-4/h2H
• InChIKey: FCILLILKWVXPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-thiazole-4-carbonitrile
• IUPAC Traditional name: 2-chloro-1,3-thiazole-4-carbonitrile
• Synonyms: 2-Chlorothiazole-4-carbonitrile

Database IDs

• CAS Number: 944124-72-5
• MDL Number: MFCD13179597
• PubChem SID: 180677322
• PubChem CID: 45121653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7879994
• LogD (pH = 7.4): 1.7879994
• Log P: 1.7879994
• Molar Refractivity: 31.6419 cm^3
• Polarizability: 12.074159 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%