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

• ChemBase ID: 268643
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: n1c(csc1C=O)c1ccccc1
• Canonical SMILES: O=Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C10H7NOS/c12-6-10-11-9(7-13-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: DJWIXPPOXVIXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-phenyl-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-phenyl-1,3-thiazole-2-carbaldehyde

Database IDs

• CAS Number: 75390-44-2
• MDL Number: MFCD02665589
• PubChem SID: 164324553
• PubChem CID: 3538814

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0438542
• Log P: 3.0438542
• Molar Refractivity: 52.0786 cm^3
• Polarizability: 20.966995 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0438535

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%; 98%