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

• ChemBase ID: 92203
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: s1c(c(c2ccccc2)nc1C)C=O
• Canonical SMILES: O=Cc1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C11H9NOS/c1-8-12-11(10(7-13)14-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: LQEZDDVXBGIBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-methyl-4-phenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-methyl-4-phenyl-1,3-thiazole-5-carbaldehyde; 5-Formyl-2-methyl-4-phenyl-1,3-thiazole; 2-Methyl-4-phenyl-1,3-thiazole-5-carboxaldehyde 97%

Database IDs

• CAS Number: 857284-11-8
• MDL Number: MFCD08690246
• PubChem SID: 162078901
• PubChem CID: 18525755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6331
• LogD (pH = 7.4): 2.6331205
• Log P: 2.6331208
• Molar Refractivity: 56.8394 cm^3
• Polarizability: 22.726408 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71.5-75.5°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold

Product Information

• Purity: 97%