2-chloro-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 289340
• Molecular Formular: C4H2ClNO3
• Molecular Mass: 147.51658
• Monoisotopic Mass: 146.97232061
• SMILES: OC(=O)c1coc(Cl)n1
• Canonical SMILES: OC(=O)c1coc(n1)Cl
• InChI: InChI=1S/C4H2ClNO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
• InChIKey: AFZJELJKFJSQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-Chlorooxazole-4-carboxylic acid

Database IDs

• CAS Number: 706789-07-3; 706789-67-3
• PubChem SID: 180674871
• PubChem CID: 44182043

CALCULATED PROPERTIES

• Acid pKa: 3.9125288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7210371
• LogD (pH = 7.4): -2.3344889
• Log P: 0.87258476
• Molar Refractivity: 28.6775 cm^3
• Polarizability: 11.010675 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%