5-(bromomethyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole

• ChemBase ID: 22492
• Molecular Formular: C6H5BrF3NS
• Molecular Mass: 260.0748096
• Monoisotopic Mass: 258.92781683
• SMILES: s1c(nc(c1CBr)C(F)(F)F)C
• Canonical SMILES: BrCc1sc(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H5BrF3NS/c1-3-11-5(6(8,9)10)4(2-7)12-3/h2H2,1H3
• InChIKey: OYDQGPCAYKWSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole
• IUPAC Traditional name: 5-(bromomethyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole
• Synonyms: 5-(Bromomethyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole; 5-Bromomethyl-2-methyl-4-trifluoromethyl-1,3-thiazole

Database IDs

• CAS Number: 1000339-73-0
• MDL Number: MFCD09264554
• PubChem SID: 160985799
• PubChem CID: 26597955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.923974
• LogD (pH = 7.4): 2.9239788
• Log P: 2.9239788
• Molar Refractivity: 43.9433 cm^3
• Polarizability: 16.279144 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%