2-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 59434
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(ncc(s1)C=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(s1)C=O
• InChI: InChI=1S/C11H9NO2S/c1-14-9-4-2-8(3-5-9)11-12-6-10(7-13)15-11/h2-7H,1H3
• InChIKey: DFJPGTVCVKDDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Methoxyphenyl)thiazole-5-carbaldehyde; 2-(4-Methoxyphenyl)-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 914348-82-6
• MDL Number: MFCD05864660
• PubChem SID: 162064197
• PubChem CID: 45036824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3440542
• LogD (pH = 7.4): 2.344079
• Log P: 2.3440793
• Molar Refractivity: 69.1993 cm^3
• Polarizability: 22.80956 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%