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

• ChemBase ID: 260259
• Molecular Formular: C10H7Cl2NO3
• Molecular Mass: 260.07348
• Monoisotopic Mass: 258.98029845
• SMILES: N1=C(c2c(cc(cc2)Cl)Cl)CC(O1)C(=O)O
• Canonical SMILES: OC(=O)C1ON=C(C1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H7Cl2NO3/c11-5-1-2-6(7(12)3-5)8-4-9(10(14)15)16-13-8/h1-3,9H,4H2,(H,14,15)
• InChIKey: LSJWMFZQRLHGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11203720
• PubChem SID: 164316169
• PubChem CID: 14998617

CALCULATED PROPERTIES

• Acid pKa: 2.9971097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.228703
• LogD (pH = 7.4): -0.72761804
• Log P: 2.3609018
• Molar Refractivity: 58.3446 cm^3
• Polarizability: 22.820423 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.363

Product Information

• Purity: 95%