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

• ChemBase ID: 804848
• Molecular Formular: C4HBrN2S
• Molecular Mass: 189.03314
• Monoisotopic Mass: 187.90438104
• SMILES: s1c(nc(c1)Br)C#N
• Canonical SMILES: Brc1csc(n1)C#N
• InChI: InChI=1S/C4HBrN2S/c5-3-2-8-4(1-6)7-3/h2H
• InChIKey: WFYKPCQOWNXQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-thiazole-2-carbonitrile
• IUPAC Traditional name: 4-bromo-1,3-thiazole-2-carbonitrile
• Synonyms: 4-BROMO-2-CYANOTHIAZOLE

Database IDs

• CAS Number: 1017781-52-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8399543
• LogD (pH = 7.4): 1.8399543
• Log P: 1.8399543
• Molar Refractivity: 34.9302 cm^3
• Polarizability: 13.136253 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%