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

• ChemBase ID: 17003
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: c1(C2=NOC(C2)C(=O)O)c(cccc1)Cl
• Canonical SMILES: OC(=O)C1ON=C(C1)c1ccccc1Cl
• InChI: InChI=1S/C10H8ClNO3/c11-7-4-2-1-3-6(7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
• InChIKey: XBABASIBBODKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(2-chlorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid; 3-(2-Chloro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid

Database IDs

• CAS Number: 522615-29-8
• MDL Number: MFCD05995871
• PubChem SID: 160980310
• PubChem CID: 2962259

CALCULATED PROPERTIES

• Acid pKa: 3.3007615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1447943
• LogD (pH = 7.4): -1.2980149
• Log P: 1.7635498
• Molar Refractivity: 53.5398 cm^3
• Polarizability: 20.860865 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false