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

• ChemBase ID: 66460
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: C(=O)c1ccc(cc1)c1sccn1
• Canonical SMILES: O=Cc1ccc(cc1)c1nccs1
• InChI: InChI=1S/C10H7NOS/c12-7-8-1-3-9(4-2-8)10-11-5-6-13-10/h1-7H
• InChIKey: LQLBILPEELCFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 198904-53-9
• MDL Number: MFCD06797780
• PubChem SID: 162032198
• PubChem CID: 10535655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3688436
• LogD (pH = 7.4): 2.3693054
• Log P: 2.369311
• Molar Refractivity: 62.952 cm^3
• Polarizability: 20.269459 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

Product Information

• Purity: 95%; 95+%