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

• ChemBase ID: 75677
• Molecular Formular: C10H5Cl2NO3
• Molecular Mass: 258.0576
• Monoisotopic Mass: 256.96464839
• SMILES: n1coc(c1C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1ocnc1C(=O)O
• InChI: InChI=1S/C10H5Cl2NO3/c11-5-1-2-6(7(12)3-5)9-8(10(14)15)13-4-16-9/h1-4H,(H,14,15)
• InChIKey: GFJOSDQVNCMKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 255876-52-9
• MDL Number: MFCD01934490
• PubChem SID: 162040595
• PubChem CID: 2739755

CALCULATED PROPERTIES

• Acid pKa: 3.904757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1327735
• LogD (pH = 7.4): -0.47724205
• Log P: 2.7338862
• Molar Refractivity: 58.2749 cm^3
• Polarizability: 23.465796 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+%