2-(bromomethyl)-1,3-thiazole

• ChemBase ID: 286709
• Molecular Formular: C4H4BrNS
• Molecular Mass: 178.05026
• Monoisotopic Mass: 176.92478213
• SMILES: BrCc1nccs1
• Canonical SMILES: BrCc1nccs1
• InChI: InChI=1S/C4H4BrNS/c5-3-4-6-1-2-7-4/h1-2H,3H2
• InChIKey: VMJOGHYLJSXTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3-thiazole
• IUPAC Traditional name: 2-(bromomethyl)-1,3-thiazole
• Synonyms: 2-(Bromomethyl)thiazole

Database IDs

• CAS Number: 131654-56-3
• MDL Number: MFCD11111684
• PubChem SID: 180672240
• PubChem CID: 15111478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4777024
• LogD (pH = 7.4): 1.4779394
• Log P: 1.4779423
• Molar Refractivity: 33.4438 cm^3
• Polarizability: 12.881208 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%