4-chloro-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 279592
• Molecular Formular: C4H2ClNO2S
• Molecular Mass: 163.58218
• Monoisotopic Mass: 162.94947699
• SMILES: [nH]1c(c(sc1=O)C=O)Cl
• Canonical SMILES: O=Cc1sc(=O)[nH]c1Cl
• InChI: InChI=1S/C4H2ClNO2S/c5-3-2(1-7)9-4(8)6-3/h1H,(H,6,8)
• InChIKey: JRJVASOIWDZPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-oxo-3H-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD00594925
• PubChem SID: 164335502
• PubChem CID: 12198029

CALCULATED PROPERTIES

• Acid pKa: 7.9087114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5795377
• LogD (pH = 7.4): 0.47886753
• Log P: 0.58103585
• Molar Refractivity: 46.0682 cm^3
• Polarizability: 13.545132 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.363

Product Information

• Purity: 95%