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

• ChemBase ID: 59509
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: n1c(sc(c1C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H9NOS/c1-8-10(7-13)14-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: QRPSQJOXOZJEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-methyl-2-phenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Methyl-2-phenyl-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 55327-23-6
• MDL Number: MFCD04974047
• PubChem SID: 162064272
• PubChem CID: 2795491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6331043
• LogD (pH = 7.4): 2.6331205
• Log P: 2.6331208
• Molar Refractivity: 67.3276 cm^3
• Polarizability: 22.045567 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: 97%