methyl 1,3-benzoxazole-5-carboxylate

• ChemBase ID: 43537
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: n1c2cc(C(=O)OC)ccc2oc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nco2
• InChI: InChI=1S/C9H7NO3/c1-12-9(11)6-2-3-8-7(4-6)10-5-13-8/h2-5H,1H3
• InChIKey: VHLBJWCXFIGALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-benzoxazole-5-carboxylate
• IUPAC Traditional name: methyl 1,3-benzoxazole-5-carboxylate
• Synonyms: Methyl benzo[d]oxazole-5-carboxylate; Methyl 1,3-benzoxazole-5-carboxylate

Database IDs

• CAS Number: 924869-17-0
• MDL Number: MFCD08689687
• PubChem SID: 162048300
• PubChem CID: 589828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3233422
• LogD (pH = 7.4): 1.3233423
• Log P: 1.3233423
• Molar Refractivity: 44.7484 cm^3
• Polarizability: 18.254288 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 111 °C; 110-111°C

Safety Information

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

Product Information

• Purity: >95%; >97%; 95+%