2-bromo-5-(bromomethyl)-1,3-thiazole

• ChemBase ID: 294220
• Molecular Formular: C4H3Br2NS
• Molecular Mass: 256.94632
• Monoisotopic Mass: 254.8352941
• SMILES: BrCc1cnc(Br)s1
• Canonical SMILES: BrCc1cnc(s1)Br
• InChI: InChI=1S/C4H3Br2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2
• InChIKey: YYHRYECWWYONCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(bromomethyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-5-(bromomethyl)-1,3-thiazole
• Synonyms: 2-Bromo-5-(bromomethyl)thiazole

Database IDs

• CAS Number: 131748-91-9
• MDL Number: MFCD07368378
• PubChem SID: 180679751
• PubChem CID: 9816551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6012785
• LogD (pH = 7.4): 2.6012824
• Log P: 2.6012826
• Molar Refractivity: 41.5257 cm^3
• Polarizability: 16.156479 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%