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

• ChemBase ID: 101722
• Molecular Formular: C12H9BrF3NS
• Molecular Mass: 336.1707696
• Monoisotopic Mass: 334.95911695
• SMILES: n1c(sc(c1C)CBr)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: BrCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9BrF3NS/c1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3
• InChIKey: IBJHFQRRDNHDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• Synonyms: 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

Database IDs

• CAS Number: 439134-78-8
• MDL Number: MFCD04115403
• PubChem SID: 162088376
• PubChem CID: 2794629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5710087
• LogD (pH = 7.4): 4.571202
• Log P: 4.571204
• Molar Refractivity: 79.5677 cm^3
• Polarizability: 25.980335 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%