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

• ChemBase ID: 35462
• Molecular Formular: C12H10ClNO4
• Molecular Mass: 267.6651
• Monoisotopic Mass: 267.02983549
• SMILES: c1(c(c(on1)C)COc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)OCc1c(C)onc1C(=O)O
• InChI: InChI=1S/C12H10ClNO4/c1-7-10(11(12(15)16)14-18-7)6-17-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: FZBWKLODACXLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-(4-chlorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-(4-chlorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid; 4-[(4-Chlorophenoxy)methyl]-5-methylisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08685648
• PubChem SID: 160998769
• PubChem CID: 16481070

CALCULATED PROPERTIES

• Acid pKa: 3.8695574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1165813
• LogD (pH = 7.4): -0.47742087
• Log P: 2.7516322
• Molar Refractivity: 65.4145 cm^3
• Polarizability: 24.524437 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.806

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%