4-(4-fluorophenyl)-2-methyl-1,3-thiazole

• ChemBase ID: 229193
• Molecular Formular: C10H8FNS
• Molecular Mass: 193.2406232
• Monoisotopic Mass: 193.03614848
• SMILES: n1c(csc1C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C10H8FNS/c1-7-12-10(6-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3
• InChIKey: BVTLCUSPIGZVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(4-fluorophenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(4-Fluoro-phenyl)-2-methyl-thiazole

Database IDs

• CAS Number: 450-29-3
• MDL Number: MFCD00518914
• PubChem SID: 164285103
• PubChem CID: 731894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9304073
• LogD (pH = 7.4): 2.930875
• Log P: 2.930881
• Molar Refractivity: 50.6877 cm^3
• Polarizability: 20.452024 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%