3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile

• ChemBase ID: 9572
• Molecular Formular: C11H6ClFN2O
• Molecular Mass: 236.6295432
• Monoisotopic Mass: 236.01526872
• SMILES: c1(c(noc1C)c1c(cccc1Cl)F)C#N
• Canonical SMILES: N#Cc1c(C)onc1c1c(F)cccc1Cl
• InChI: InChI=1S/C11H6ClFN2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3
• InChIKey: ODJAAPYNVRPGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
• Synonyms: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile; 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile 97%

Database IDs

• CAS Number: 175204-41-8
• MDL Number: MFCD00052551
• PubChem SID: 160972879
• PubChem CID: 2736580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.173271
• LogD (pH = 7.4): 3.173271
• Log P: 3.173271
• Molar Refractivity: 58.1567 cm^3
• Polarizability: 22.460505 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%