methyl 4-(1,3-oxazol-5-yl)benzoate

• ChemBase ID: 41448
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1coc(c1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C11H9NO3/c1-14-11(13)9-4-2-8(3-5-9)10-6-12-7-15-10/h2-7H,1H3
• InChIKey: LFNHUUMUCVZCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1,3-oxazol-5-yl)benzoate
• IUPAC Traditional name: methyl 4-(1,3-oxazol-5-yl)benzoate
• Synonyms: 5-[4-(Methoxycarbonyl)phenyl]-1,3-oxazole; Methyl 4-(1,3-oxazol-5-yl)benzoate; Methyl 4-(1,3-oxazol-5-yl)benzenecarboxylate

Database IDs

• CAS Number: 179057-14-8
• MDL Number: MFCD03012557
• PubChem SID: 162046211
• PubChem CID: 1477779

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.4858354
• LogD (pH = 7.4): 1.4858406
• Log P: 1.4858407
• Molar Refractivity: 53.8064 cm^3
• Polarizability: 21.679865 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%