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

• ChemBase ID: 58725
• Molecular Formular: C4H2ClNO3
• Molecular Mass: 147.51658
• Monoisotopic Mass: 146.97232061
• SMILES: n1oc(cc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(no1)Cl
• InChI: InChI=1S/C4H2ClNO3/c5-3-1-2(4(7)8)9-6-3/h1H,(H,7,8)
• InChIKey: IDKGQUZZCFRJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-chloro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-Chloroisoxazole-5-carboxylic acid; 3-chloro-1,2-oxazole-5-carboxylic acid; 3-chloro-5-isoxazolecarboxylic acid

Database IDs

• CAS Number: 20724-56-5
• MDL Number: MFCD01716783
• PubChem SID: 162063488
• PubChem CID: 30240

CALCULATED PROPERTIES

• Acid pKa: 2.9073677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8066143
• LogD (pH = 7.4): -2.745011
• Log P: 0.7395971
• Molar Refractivity: 30.4998 cm^3
• Polarizability: 10.960732 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.08

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%