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

• ChemBase ID: 60117
• Molecular Formular: C10H6ClNOS
• Molecular Mass: 223.67874
• Monoisotopic Mass: 222.9858625
• SMILES: c1(nc(sc1)C=O)c1c(Cl)cccc1
• Canonical SMILES: O=Cc1scc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H6ClNOS/c11-8-4-2-1-3-7(8)9-6-14-10(5-13)12-9/h1-6H
• InChIKey: DRPRJACJPMGESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02665744
• PubChem SID: 162025858
• PubChem CID: 3446103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6478984
• LogD (pH = 7.4): 3.647899
• Log P: 3.647899
• Molar Refractivity: 56.8834 cm^3
• Polarizability: 22.845446 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