6-nitro-1,3-benzoxazole-2-carboxylic acid

• ChemBase ID: 803328
• Molecular Formular: C8H4N2O5
• Molecular Mass: 208.12776
• Monoisotopic Mass: 208.01202124
• SMILES: c12oc(nc1ccc(c2)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)oc(n2)C(=O)O
• InChI: InChI=1S/C8H4N2O5/c11-8(12)7-9-5-2-1-4(10(13)14)3-6(5)15-7/h1-3H,(H,11,12)
• InChIKey: ZLHIPZUMHCETCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 6-nitro-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 6-NITRO-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944907-31-7

CALCULATED PROPERTIES

• Acid pKa: 2.6762476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4513767
• LogD (pH = 7.4): -2.2075858
• Log P: 1.2949774
• Molar Refractivity: 45.777 cm^3
• Polarizability: 18.201324 Å^3
• Polar Surface Area: 106.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%