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

• ChemBase ID: 77047
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: n1c(C)scc1c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C11H9NOS/c1-8-12-11(7-14-8)10-4-2-3-9(5-10)6-13/h2-7H,1H3
• InChIKey: FQQPVEKQPGDYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-4-yl)benzaldehyde
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-4-yl)benzaldehyde
• Synonyms: 3-(2-Methyl-thiazol-4-yl)-benzaldehyde; 4-(3-Formylphenyl)-2-methyl-1,3-thiazole; 3-(2-Methyl-1,3-thiazol-4-yl)benzaldehyde 97+%

Database IDs

• CAS Number: 850375-05-2
• MDL Number: MFCD02681946
• PubChem SID: 162041946
• PubChem CID: 7127782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5002134
• LogD (pH = 7.4): 2.5006754
• Log P: 2.5006814
• Molar Refractivity: 57.0553 cm^3
• Polarizability: 22.705416 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75.5-79.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%