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

• ChemBase ID: 60116
• Molecular Formular: C10H6ClNOS
• Molecular Mass: 223.67874
• Monoisotopic Mass: 222.9858625
• SMILES: n1c(csc1C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H6ClNOS/c11-8-3-1-7(2-4-8)9-6-14-10(5-13)12-9/h1-6H
• InChIKey: YGKCTNFJQOTDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-(4-chlorophenyl)-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-(4-Chlorophenyl)-1,3-thiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02665742
• PubChem SID: 162025857
• PubChem CID: 3716362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6478982
• LogD (pH = 7.4): 3.647899
• Log P: 3.647899
• Molar Refractivity: 56.8834 cm^3
• Polarizability: 22.830444 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false