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

• ChemBase ID: 100288
• Molecular Formular: C11H7BrF3NS
• Molecular Mass: 322.1441896
• Monoisotopic Mass: 320.94346689
• SMILES: s1c(c(nc1c1ccc(cc1)C(F)(F)F)C)Br
• Canonical SMILES: Cc1nc(sc1Br)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H7BrF3NS/c1-6-9(12)17-10(16-6)7-2-4-8(5-3-7)11(13,14)15/h2-5H,1H3
• InChIKey: BZCIYGNYGIKEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850375-27-8
• MDL Number: MFCD04974053
• PubChem SID: 162087387
• PubChem CID: 2824063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6007404
• LogD (pH = 7.4): 4.6007757
• Log P: 4.600776
• Molar Refractivity: 73.7159 cm^3
• Polarizability: 24.319439 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 97%