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

• ChemBase ID: 16914
• Molecular Formular: C10H5Cl2NO3
• Molecular Mass: 258.0576
• Monoisotopic Mass: 256.96464839
• SMILES: c1(c2cc(c(cc2)Cl)Cl)cc(no1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO3/c11-6-2-1-5(3-7(6)12)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)
• InChIKey: GJJPRTBPAZSUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(3,4-Dichloro-phenyl)-isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 876710-49-5
• MDL Number: MFCD07186353
• PubChem SID: 160980221
• PubChem CID: 3157099

CALCULATED PROPERTIES

• Acid pKa: 3.905874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5565058
• LogD (pH = 7.4): -0.054006565
• Log P: 3.1565404
• Molar Refractivity: 59.0075 cm^3
• Polarizability: 23.478838 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false