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

• ChemBase ID: 66475
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: C(=O)c1c(cccc1)c1sccn1
• Canonical SMILES: O=Cc1ccccc1c1nccs1
• InChI: InChI=1S/C10H7NOS/c12-7-8-3-1-2-4-9(8)10-11-5-6-13-10/h1-7H
• InChIKey: PFOXNJMCQNJJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)benzaldehyde
• IUPAC Traditional name: 2-(1,3-thiazol-2-yl)benzaldehyde
• Synonyms: 2-Thiazol-2-yl-benzaldehyde; 2-(2-Formylphenyl)-1,3-thiazole; 2-(1,3-Thiazol-2-yl)benzaldehyde

Database IDs

• CAS Number: 223575-69-7
• MDL Number: MFCD06657778
• PubChem SID: 162032213
• PubChem CID: 15532482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.368965
• LogD (pH = 7.4): 2.3693068
• Log P: 2.369311
• Molar Refractivity: 62.952 cm^3
• Polarizability: 20.274134 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%