2-bromo-4-(trifluoromethyl)-1,3-thiazole

• ChemBase ID: 288607
• Molecular Formular: C4HBrF3NS
• Molecular Mass: 232.0216496
• Monoisotopic Mass: 230.8965167
• SMILES: FC(c1csc(Br)n1)(F)F
• Canonical SMILES: FC(c1csc(n1)Br)(F)F
• InChI: InChI=1S/C4HBrF3NS/c5-3-9-2(1-10-3)4(6,7)8/h1H
• InChIKey: NZNVGMVYUYNBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)-1,3-thiazole
• Synonyms: 2-Bromo-4-(trifluoromethyl)thiazole

Database IDs

• CAS Number: 41731-39-9
• PubChem SID: 180674138
• PubChem CID: 23149887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9598045
• LogD (pH = 7.4): 2.9598045
• Log P: 2.9598045
• Molar Refractivity: 34.4929 cm^3
• Polarizability: 13.065668 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%