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

• ChemBase ID: 234613
• Molecular Formular: C10H6ClNOS
• Molecular Mass: 223.67874
• Monoisotopic Mass: 222.9858625
• SMILES: n1c(scc1C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1csc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H6ClNOS/c11-8-3-1-7(2-4-8)10-12-9(5-13)6-14-10/h1-6H
• InChIKey: QVEJNZQGJYCMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21278-77-3
• MDL Number: MFCD06335185
• PubChem SID: 164290523
• PubChem CID: 2115215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6478927
• LogD (pH = 7.4): 3.647899
• Log P: 3.647899
• Molar Refractivity: 67.3716 cm^3
• Polarizability: 22.17065 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.225

Product Information

• Purity: 95%; 98%