4-(2-methyl-1,3-thiazol-4-yl)benzaldehyde

• ChemBase ID: 101236
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: n1c(csc1C)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H9NOS/c1-8-12-11(7-14-8)10-4-2-9(6-13)3-5-10/h2-7H,1H3
• InChIKey: KZEOQFIBKXJGEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)benzaldehyde
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)benzaldehyde
• Synonyms: 4-(2-methyl-1,3-thiazol-4-yl)benzaldehyde

Database IDs

• CAS Number: 127406-11-5
• MDL Number: MFCD05863355
• PubChem SID: 162087048
• PubChem CID: 820976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.500215
• LogD (pH = 7.4): 2.5006754
• Log P: 2.5006814
• Molar Refractivity: 57.0553 cm^3
• Polarizability: 22.70651 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%