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

• ChemBase ID: 92204
• Molecular Formular: C10H6ClNOS
• Molecular Mass: 223.67874
• Monoisotopic Mass: 222.9858625
• SMILES: s1cc(nc1c1cc(ccc1)Cl)C=O
• Canonical SMILES: O=Cc1csc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H6ClNOS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-6H
• InChIKey: XMXWYXGIKFBCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3-chlorophenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(3-chlorophenyl)-1,3-thiazole-4-carbaldehyde; 2-(3-Chlorophenyl)-1,3-thiazole-4-carboxaldehyde 97%; 2-(3-CHLORO-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 859850-99-0
• MDL Number: MFCD06738360
• PubChem SID: 162078902
• PubChem CID: 18525798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6478932
• LogD (pH = 7.4): 3.647899
• Log P: 3.647899
• Molar Refractivity: 67.3716 cm^3
• Polarizability: 22.169977 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-104°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%; 98%