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

• ChemBase ID: 251840
• Molecular Formular: C10H6FNOS
• Molecular Mass: 207.2241432
• Monoisotopic Mass: 207.01541304
• SMILES: n1c(scc1C=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1csc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C10H6FNOS/c11-8-3-1-7(2-4-8)10-12-9(5-13)6-14-10/h1-6H
• InChIKey: JICLYSLZMLTUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(4-fluorophenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(4-fluorophenyl)-1,3-thiazole-4-carbaldehyde; 2-(4-FLUORO-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 875858-80-3
• MDL Number: MFCD06738362
• PubChem SID: 164307750
• PubChem CID: 7131928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1865494
• LogD (pH = 7.4): 3.186556
• Log P: 3.1865563
• Molar Refractivity: 62.7832 cm^3
• Polarizability: 19.977118 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%; 98%