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

• ChemBase ID: 68385
• Molecular Formular: C8H4ClNO3
• Molecular Mass: 197.57526
• Monoisotopic Mass: 196.98797067
• SMILES: o1nc(c2c1cc(cc2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)onc2C(=O)O
• InChI: InChI=1S/C8H4ClNO3/c9-4-1-2-5-6(3-4)13-10-7(5)8(11)12/h1-3H,(H,11,12)
• InChIKey: NWWICAZKQSVOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-1,2-benzoxazole-3-carboxylic acid
• Synonyms: 6-Chlorobenzo[d]isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 28691-49-8
• MDL Number: MFCD09027540
• PubChem SID: 162034116
• PubChem CID: 55253790

CALCULATED PROPERTIES

• Acid pKa: 3.8588407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35875678
• LogD (pH = 7.4): -1.2302223
• Log P: 2.004147
• Molar Refractivity: 45.5167 cm^3
• Polarizability: 18.12361 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%