5-(chloromethyl)-3-(2,6-dichlorophenyl)-1,2-oxazole

• ChemBase ID: 84376
• Molecular Formular: C10H6Cl3NO
• Molecular Mass: 262.51974
• Monoisotopic Mass: 260.95149686
• SMILES: n1c(c2c(cccc2Cl)Cl)cc(o1)CCl
• Canonical SMILES: ClCc1onc(c1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C10H6Cl3NO/c11-5-6-4-9(14-15-6)10-7(12)2-1-3-8(10)13/h1-4H,5H2
• InChIKey: ONEVVQPPKGAPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(2,6-dichlorophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(2,6-dichlorophenyl)-1,2-oxazole
• Synonyms: 5-(chloromethyl)-3-(2,6-dichlorophenyl)isoxazole

Database IDs

• CAS Number: 31007-74-6
• MDL Number: MFCD00125129
• PubChem SID: 162071492
• PubChem CID: 2781989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0861993
• LogD (pH = 7.4): 4.0861993
• Log P: 4.0861993
• Molar Refractivity: 61.6182 cm^3
• Polarizability: 24.737911 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%