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

• ChemBase ID: 40144
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: n1c(CC(=O)OC)c2c(o1)cccc2
• Canonical SMILES: COC(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C10H9NO3/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8/h2-5H,6H2,1H3
• InChIKey: VKNXYAQLRDOEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59899-89-7
• MDL Number: MFCD04117784
• PubChem SID: 162044907
• PubChem CID: 2763403

CALCULATED PROPERTIES

• Acid pKa: 18.906845
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5261617
• LogD (pH = 7.4): 1.5261618
• Log P: 1.5261618
• Molar Refractivity: 49.5324 cm^3
• Polarizability: 20.120333 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
• TSCA Listed: false

Product Information

• Purity: >95%; 98%