4-(1,3-thiazol-4-ylmethoxy)benzaldehyde

• ChemBase ID: 254120
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(csc1)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cscn1
• InChI: InChI=1S/C11H9NO2S/c13-5-9-1-3-11(4-2-9)14-6-10-7-15-8-12-10/h1-5,7-8H,6H2
• InChIKey: LTBNVXWZLUHELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-4-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 4-(1,3-thiazol-4-ylmethoxy)benzaldehyde
• Synonyms: 4-(1,3-thiazol-4-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD05863356
• PubChem SID: 164310030
• PubChem CID: 820977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9927367
• LogD (pH = 7.4): 1.9928137
• Log P: 1.9928147
• Molar Refractivity: 58.404 cm^3
• Polarizability: 22.123028 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%