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

• ChemBase ID: 262109
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: n1c(csc1COc1ccc(Cl)cc1)C=O
• Canonical SMILES: O=Cc1csc(n1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO2S/c12-8-1-3-10(4-2-8)15-6-11-13-9(5-14)7-16-11/h1-5,7H,6H2
• InChIKey: WVGLEIDTMTVAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11587925
• PubChem SID: 164318019
• PubChem CID: 28287676

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2630959
• LogD (pH = 7.4): 3.263097
• Log P: 3.263097
• Molar Refractivity: 62.6728 cm^3
• Polarizability: 24.054768 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%