2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid

• ChemBase ID: 45081
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: c1(=O)[nH]c2c(o1)cc(C(=O)O)cc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C8H5NO4/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)
• InChIKey: BZRKWTCIDCRBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
• IUPAC Traditional name: 2-oxo-3H-1,3-benzoxazole-6-carboxylic acid
• Synonyms: 2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid

Database IDs

• CAS Number: 54903-16-1
• MDL Number: MFCD11179328
• PubChem SID: 162049844
• PubChem CID: 391472

CALCULATED PROPERTIES

• Acid pKa: 3.882737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63315964
• LogD (pH = 7.4): -2.2357595
• Log P: 0.98920953
• Molar Refractivity: 43.5204 cm^3
• Polarizability: 15.776724 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 340 °C; >340°C; 307 - 309°C
• Hydrophobicity(logP): 0.901

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%