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

• ChemBase ID: 73914
• Molecular Formular: C11H8Cl3NO
• Molecular Mass: 276.54632
• Monoisotopic Mass: 274.96714692
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)CCl
• Canonical SMILES: ClCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H8Cl3NO/c1-6-7(5-12)11(15-16-6)10-8(13)3-2-4-9(10)14/h2-4H,5H2,1H3
• InChIKey: PPUGTWAPVDDBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
• Synonyms: 4-(Chloromethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole; 2-[4-(Chloromethyl)-5-methyl-1,2-oxazol-3-yl)]-1,3-dichlorobenzene; 4-(Chloromethyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole

Database IDs

• CAS Number: 303225-22-1
• MDL Number: MFCD00833265
• PubChem SID: 162038833
• PubChem CID: 2735759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3657584
• LogD (pH = 7.4): 4.36576
• Log P: 4.36576
• Molar Refractivity: 66.8904 cm^3
• Polarizability: 26.492476 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%