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

• ChemBase ID: 799312
• Molecular Formular: C8H4ClNO3
• Molecular Mass: 197.57526
• Monoisotopic Mass: 196.98797067
• SMILES: c12oc(nc1cc(cc2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)C(=O)O
• InChI: InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12/h1-3H,(H,11,12)
• InChIKey: DYJGNDXUMNGLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 5-Chloro-benzooxazole-2-carboxylic acid

Database IDs

• CAS Number: 49559-65-1

CALCULATED PROPERTIES

• Acid pKa: 2.6833768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78136826
• LogD (pH = 7.4): -1.5430942
• Log P: 1.9590379
• Molar Refractivity: 44.2613 cm^3
• Polarizability: 18.116993 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%