4-chloro-2-phenyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 53984
• Molecular Formular: C10H6ClNOS
• Molecular Mass: 223.67874
• Monoisotopic Mass: 222.9858625
• SMILES: c1(Cl)c(sc(n1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1sc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C10H6ClNOS/c11-9-8(6-13)14-10(12-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: BEXKFRZZFNJNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-phenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Chloro-2-phenylthiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD01109238
• PubChem SID: 162058747
• PubChem CID: 2748721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3259723
• LogD (pH = 7.4): 3.3259726
• Log P: 3.3259726
• Molar Refractivity: 68.6022 cm^3
• Polarizability: 22.260895 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

Product Information

• Purity: 95+%