5-(2,3-dichlorophenyl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 75676
• Molecular Formular: C10H5Cl2NO3
• Molecular Mass: 258.0576
• Monoisotopic Mass: 256.96464839
• SMILES: n1coc(c1C(=O)O)c1c(c(ccc1)Cl)Cl
• Canonical SMILES: OC(=O)c1ncoc1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO3/c11-6-3-1-2-5(7(6)12)9-8(10(14)15)13-4-16-9/h1-4H,(H,14,15)
• InChIKey: UEDACSDCBQKSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dichlorophenyl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dichlorophenyl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 4-Carboxy-5-(2,3-dichlorophenyl)-1,3-oxazole; 1-(4-Carboxy-1,3-oxazol-5-yl)-2,3-dichlorobenzene; 5-(2,3-Dichlorophenyl)-1,3-oxazole-4-carboxylic acid; 5-(2,3-Dichlorophenyl)oxazole-4-carboxylic acid

Database IDs

• CAS Number: 951885-34-0
• MDL Number: MFCD07376179
• PubChem SID: 162040594
• PubChem CID: 26370041

CALCULATED PROPERTIES

• Acid pKa: 3.903939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1319853
• LogD (pH = 7.4): -0.47766662
• Log P: 2.7338862
• Molar Refractivity: 58.2749 cm^3
• Polarizability: 23.48983 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%