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

• ChemBase ID: 44124
• Molecular Formular: C12H8ClF4NS
• Molecular Mass: 309.7102328
• Monoisotopic Mass: 309.00021082
• SMILES: c1c(c(cc(c1)c1nc(c(s1)CCl)C)F)C(F)(F)F
• Canonical SMILES: ClCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C12H8ClF4NS/c1-6-10(5-13)19-11(18-6)7-2-3-8(9(14)4-7)12(15,16)17/h2-4H,5H2,1H3
• InChIKey: QZRTZQRCEAOOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole
• Synonyms: 5-(Chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)-phenyl]-4-methyl-1,3-thiazole; 5-(Chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole; 5-(Chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thiazole; 2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-chloromethyl Thiazole

Database IDs

• CAS Number: 317319-33-8
• MDL Number: MFCD07369415
• PubChem SID: 162048887
• PubChem CID: 18526222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.528257
• LogD (pH = 7.4): 4.528409
• Log P: 4.528411
• Molar Refractivity: 76.8006 cm^3
• Polarizability: 24.80812 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Oil
• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%