5-(2,6-dichlorophenoxymethyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 237664
• Molecular Formular: C11H7Cl2NO4
• Molecular Mass: 288.08358
• Monoisotopic Mass: 286.97521307
• SMILES: c1(noc(c1)COc1c(Cl)cccc1Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1OCc1onc(c1)C(=O)O)Cl
• InChI: InChI=1S/C11H7Cl2NO4/c12-7-2-1-3-8(13)10(7)17-5-6-4-9(11(15)16)14-18-6/h1-4H,5H2,(H,15,16)
• InChIKey: WUKXRQYIGCFXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dichlorophenoxymethyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2,6-dichlorophenoxymethyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(2,6-dichlorophenoxymethyl)-1,2-oxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13481123
• PubChem SID: 164293574
• PubChem CID: 61397461

CALCULATED PROPERTIES

• Acid pKa: 3.903721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.474008
• LogD (pH = 7.4): -0.13554801
• Log P: 3.0761168
• Molar Refractivity: 64.9471 cm^3
• Polarizability: 24.789537 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.189

Product Information

• Purity: 95%