5-(2-chlorophenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 31067
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(cc(on1)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-7-4-2-1-3-6(7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
• InChIKey: ZNPCZHXBSWBBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-chlorophenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(2-Chloro-phenyl)-isoxazole-3-carboxylic acid; 5-(2-chlorophenyl)isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 334017-34-4
• MDL Number: MFCD06005852
• PubChem SID: 160994374
• PubChem CID: 1090977

CALCULATED PROPERTIES

• Acid pKa: 3.9049165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95153856
• LogD (pH = 7.4): -0.6585488
• Log P: 2.5524957
• Molar Refractivity: 54.2027 cm^3
• Polarizability: 21.527363 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.602
• Hydrophobicity(logP): 2.912

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%