methyl 2-(1,3-benzoxazol-5-yl)acetate

• ChemBase ID: 40908
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: n1c2c(oc1)ccc(c2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)nco2
• InChI: InChI=1S/C10H9NO3/c1-13-10(12)5-7-2-3-9-8(4-7)11-6-14-9/h2-4,6H,5H2,1H3
• InChIKey: FWUQPSOUPSUZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1,3-benzoxazol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(1,3-benzoxazol-5-yl)acetate
• Synonyms: Methyl (1,3-benzoxazol-5-yl)acetate; Methyl 2-(1,3-benzoxazol-5-yl)acetate

Database IDs

• CAS Number: 97479-79-3
• MDL Number: MFCD07021359
• PubChem SID: 162045671
• PubChem CID: 16413026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1035061
• LogD (pH = 7.4): 1.1035078
• Log P: 1.1035078
• Molar Refractivity: 48.7998 cm^3
• Polarizability: 20.111433 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%