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

• ChemBase ID: 249180
• Molecular Formular: C11H7Cl2NO3
• Molecular Mass: 272.08418
• Monoisotopic Mass: 270.98029845
• SMILES: c1(nc(oc1C)c1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(oc1C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H7Cl2NO3/c1-5-9(11(15)16)14-10(17-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H,15,16)
• InChIKey: ULCCLFXRXPQHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07379223
• PubChem SID: 164305090
• PubChem CID: 62232805

CALCULATED PROPERTIES

• Acid pKa: 3.75655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6467808
• LogD (pH = 7.4): 0.10917453
• Log P: 3.3909914
• Molar Refractivity: 73.5125 cm^3
• Polarizability: 24.592245 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%