4-bromo-1,2-thiazole

• ChemBase ID: 293453
• Molecular Formular: C3H2BrNS
• Molecular Mass: 164.02368
• Monoisotopic Mass: 162.90913207
• SMILES: Brc1csnc1
• Canonical SMILES: Brc1csnc1
• InChI: InChI=1S/C3H2BrNS/c4-3-1-5-6-2-3/h1-2H
• InChIKey: XAGKUQWKQVTDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-thiazole
• IUPAC Traditional name: 4-bromo-1,2-thiazole
• Synonyms: 4-Bromoisothiazole

Database IDs

• CAS Number: 24340-77-0
• MDL Number: MFCD00151850
• PubChem SID: 180678984
• PubChem CID: 5200358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7115968
• LogD (pH = 7.4): 1.7116117
• Log P: 1.7116119
• Molar Refractivity: 29.6218 cm^3
• Polarizability: 11.212842 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%