4-(4-tert-butyl-1,3-thiazol-2-yl)benzaldehyde

• ChemBase ID: 82628
• Molecular Formular: C14H15NOS
• Molecular Mass: 245.34
• Monoisotopic Mass: 245.08743511
• SMILES: n1c(c2ccc(cc2)C=O)scc1C(C)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)c1scc(n1)C(C)(C)C
• InChI: InChI=1S/C14H15NOS/c1-14(2,3)12-9-17-13(15-12)11-6-4-10(8-16)5-7-11/h4-9H,1-3H3
• InChIKey: IIKIVYFYAIKVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-1,3-thiazol-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(4-tert-butyl-1,3-thiazol-2-yl)benzaldehyde
• Synonyms: 4-[4-(tert-Butyl)-1,3-thiazol-2-yl]benzaldehyde

Database IDs

• CAS Number: 175202-78-5
• MDL Number: MFCD00084914
• PubChem SID: 162069747
• PubChem CID: 2778859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3
• LogD (pH = 7.4): 4.3002152
• Log P: 4.3002176
• Molar Refractivity: 81.2459 cm^3
• Polarizability: 27.555935 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%