methyl 3-(1,3-oxazol-5-yl)benzoate

• ChemBase ID: 77240
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1coc(c1)c1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1ocnc1
• InChI: InChI=1S/C11H9NO3/c1-14-11(13)9-4-2-3-8(5-9)10-6-12-7-15-10/h2-7H,1H3
• InChIKey: JKKAJBRBOVEEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1,3-oxazol-5-yl)benzoate
• IUPAC Traditional name: methyl 3-(1,3-oxazol-5-yl)benzoate
• Synonyms: Methyl 3-(1,3-oxazol-5-yl)benzoate 97%; methyl 3-(1,3-oxazol-5-yl)benzoate

Database IDs

• CAS Number: 850375-14-3; 850373-14-3
• MDL Number: MFCD06797482
• PubChem SID: 162042113
• PubChem CID: 7127814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.485835
• LogD (pH = 7.4): 1.4858406
• Log P: 1.4858407
• Molar Refractivity: 53.8064 cm^3
• Polarizability: 21.67892 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%