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

• ChemBase ID: 245186
• Molecular Formular: C4HBrF3NS
• Molecular Mass: 232.0216496
• Monoisotopic Mass: 230.8965167
• SMILES: n1c(C(F)(F)F)scc1Br
• Canonical SMILES: FC(c1scc(n1)Br)(F)F
• InChI: InChI=1S/C4HBrF3NS/c5-2-1-10-3(9-2)4(6,7)8/h1H
• InChIKey: JWIFAKPFCFVBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14702758
• PubChem SID: 164301096
• PubChem CID: 15122066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8617065
• LogD (pH = 7.4): 2.8617065
• Log P: 2.8617065
• Molar Refractivity: 35.1823 cm^3
• Polarizability: 13.046542 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%