3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 17002
• Molecular Formular: C10H7ClFNO3
• Molecular Mass: 243.6188832
• Monoisotopic Mass: 243.00984899
• SMILES: c1(C2=NOC(C2)C(=O)O)c(cccc1Cl)F
• Canonical SMILES: OC(=O)C1ON=C(C1)c1c(F)cccc1Cl
• InChI: InChI=1S/C10H7ClFNO3/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7/h1-3,8H,4H2,(H,14,15)
• InChIKey: KIWWDOKNJZYHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid; 3-(2-Chloro-6-fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD05995808
• PubChem SID: 160980309
• PubChem CID: 2962193

CALCULATED PROPERTIES

• Acid pKa: 2.937016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2400099
• LogD (pH = 7.4): -1.1898137
• Log P: 2.134394
• Molar Refractivity: 53.7562 cm^3
• Polarizability: 20.673449 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.633

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%