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

• ChemBase ID: 256590
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(noc(c1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-7-3-1-2-6(4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
• InChIKey: MSBRAMMMTSCNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 925940-95-0
• MDL Number: MFCD07377104
• PubChem SID: 164312500
• PubChem CID: 16788585

CALCULATED PROPERTIES

• Acid pKa: 3.9058642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9524519
• LogD (pH = 7.4): -0.65805626
• Log P: 2.5524957
• Molar Refractivity: 54.2027 cm^3
• Polarizability: 21.512512 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%