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

• ChemBase ID: 123631
• Molecular Formular: C9H5ClFNS
• Molecular Mass: 213.6591032
• Monoisotopic Mass: 212.98152607
• SMILES: n1c(csc1Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)Cl
• InChI: InChI=1S/C9H5ClFNS/c10-9-12-8(5-13-9)6-1-3-7(11)4-2-6/h1-5H
• InChIKey: WXAGIWOTZPAABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42445-38-5
• MDL Number: MFCD08446728
• PubChem SID: 162217984
• PubChem CID: 17490806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.72183
• LogD (pH = 7.4): 3.7218306
• Log P: 3.7218306
• Molar Refractivity: 51.2729 cm^3
• Polarizability: 20.708345 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.492

Product Information

• Purity: 95%