2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 59435
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: c1(ncc(s1)C=O)c1c(C)cccc1
• Canonical SMILES: O=Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C11H9NOS/c1-8-4-2-3-5-10(8)11-12-6-9(7-13)14-11/h2-7H,1H3
• InChIKey: FKAXXEIMWMHQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(2-Methylphenyl)-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 915919-92-5
• MDL Number: MFCD08060581
• PubChem SID: 162064198
• PubChem CID: 28063355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.015149
• LogD (pH = 7.4): 3.0151718
• Log P: 3.015172
• Molar Refractivity: 67.7773 cm^3
• Polarizability: 22.052607 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false