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

• ChemBase ID: 810804
• Molecular Formular: C10H6ClNOS
• Molecular Mass: 223.67874
• Monoisotopic Mass: 222.9858625
• SMILES: s1c(nc(c1)C=O)c1c(cccc1)Cl
• Canonical SMILES: O=Cc1csc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H6ClNOS/c11-9-4-2-1-3-8(9)10-12-7(5-13)6-14-10/h1-6H
• InChIKey: OAOWVDLRNRMAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 639517-84-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.647895
• LogD (pH = 7.4): 3.647899
• Log P: 3.647899
• Molar Refractivity: 67.3716 cm^3
• Polarizability: 22.186176 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%