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

• ChemBase ID: 118003
• Molecular Formular: C9H5BrFNS
• Molecular Mass: 258.1101032
• Monoisotopic Mass: 256.93101039
• SMILES: n1c(csc1Br)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)Br
• InChI: InChI=1S/C9H5BrFNS/c10-9-12-8(5-13-9)6-1-3-7(11)4-2-6/h1-5H
• InChIKey: GSCFEPBWOIFTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(4-fluorophenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(4-fluorophenyl)-1,3-thiazole
• Synonyms: 2-bromo-4-(4-fluorophenyl)thiazole; 2-bromo-4-(4-fluorophenyl)-1,3-thiazole

Database IDs

• CAS Number: 412923-44-5
• MDL Number: MFCD07375244
• PubChem SID: 162089739
• PubChem CID: 38996207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8718824
• LogD (pH = 7.4): 3.8718834
• Log P: 3.8718834
• Molar Refractivity: 53.8718 cm^3
• Polarizability: 21.643421 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.711

Product Information

• Purity: 95+%; 98%