5-bromo-2-chloro-1,3-thiazole

• ChemBase ID: 64057
• Molecular Formular: C3HBrClNS
• Molecular Mass: 198.46874
• Monoisotopic Mass: 196.87015972
• SMILES: s1c(cnc1Cl)Br
• Canonical SMILES: Brc1cnc(s1)Cl
• InChI: InChI=1S/C3HBrClNS/c4-2-1-6-3(5)7-2/h1H
• InChIKey: DKJFZOGJTDCZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-chloro-1,3-thiazole
• Synonyms: 5-Bromo-2-chlorothiazole

Database IDs

• CAS Number: 3034-56-8
• MDL Number: MFCD14702782
• PubChem SID: 162029796
• PubChem CID: 11194968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4808009
• LogD (pH = 7.4): 2.4808016
• Log P: 2.4808016
• Molar Refractivity: 33.075 cm^3
• Polarizability: 13.345413 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%