5-methoxy-1,3-benzoxazole

• ChemBase ID: 237961
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: n1c2cc(ccc2oc1)OC
• Canonical SMILES: COc1ccc2c(c1)nco2
• InChI: InChI=1S/C8H7NO2/c1-10-6-2-3-8-7(4-6)9-5-11-8/h2-5H,1H3
• InChIKey: IQQKXTVYGHYXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-benzoxazole
• IUPAC Traditional name: 5-methoxy-1,3-benzoxazole
• Synonyms: 5-methoxy-1,3-benzoxazole

Database IDs

• MDL Number: MFCD11111707
• PubChem SID: 164293871
• PubChem CID: 12859508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1621889
• LogD (pH = 7.4): 1.1621941
• Log P: 1.1621941
• Molar Refractivity: 39.1863 cm^3
• Polarizability: 16.33738 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%