2-(phenoxymethyl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 262106
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(csc1COc1ccccc1)C=O
• Canonical SMILES: O=Cc1csc(n1)COc1ccccc1
• InChI: InChI=1S/C11H9NO2S/c13-6-9-8-15-11(12-9)7-14-10-4-2-1-3-5-10/h1-6,8H,7H2
• InChIKey: LWFBPIWCVMQAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(phenoxymethyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(phenoxymethyl)-1,3-thiazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11587920
• PubChem SID: 164318016
• PubChem CID: 28287671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6590512
• LogD (pH = 7.4): 2.6590524
• Log P: 2.6590524
• Molar Refractivity: 57.868 cm^3
• Polarizability: 22.143457 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%