methyl 3-(1,3-thiazol-2-yl)benzoate

• ChemBase ID: 66497
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: C(=O)(c1cc(ccc1)c1sccn1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C11H9NO2S/c1-14-11(13)9-4-2-3-8(7-9)10-12-5-6-15-10/h2-7H,1H3
• InChIKey: YXIVASOYIRWGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 168618-63-1
• MDL Number: MFCD08275676
• PubChem SID: 162032235
• PubChem CID: 18945333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6598043
• LogD (pH = 7.4): 2.6602798
• Log P: 2.6602857
• Molar Refractivity: 68.3933 cm^3
• Polarizability: 22.800743 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%