2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid

• ChemBase ID: 18071
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: c1(=O)[nH]c2c(o1)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C8H5NO4/c10-7(11)4-1-2-6-5(3-4)9-8(12)13-6/h1-3H,(H,9,12)(H,10,11)
• InChIKey: KHVGBYCMDLCIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 2-oxo-3H-1,3-benzoxazole-5-carboxylic acid
• Synonyms: 2-Oxo-2,3-dihydro-benzooxazole-5-carboxylic acid; 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid

Database IDs

• CAS Number: 65422-72-2
• MDL Number: MFCD07791283
• PubChem SID: 160981378
• PubChem CID: 6499989

CALCULATED PROPERTIES

• Acid pKa: 4.069083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4541109
• LogD (pH = 7.4): -2.1322865
• Log P: 0.98920953
• Molar Refractivity: 43.5204 cm^3
• Polarizability: 15.776447 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 331 - 332 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%