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

• ChemBase ID: 84244
• Molecular Formular: C11H8BrCl2NO
• Molecular Mass: 320.99732
• Monoisotopic Mass: 318.91663124
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)CBr
• Canonical SMILES: BrCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H8BrCl2NO/c1-6-7(5-12)11(15-16-6)10-8(13)3-2-4-9(10)14/h2-4H,5H2,1H3
• InChIKey: DHHBTFDTRDVDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
• IUPAC Traditional name: 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
• Synonyms: 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole

Database IDs

• MDL Number: MFCD00831541
• PubChem SID: 162071360
• PubChem CID: 2781732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.551254
• LogD (pH = 7.4): 4.5512547
• Log P: 4.5512547
• Molar Refractivity: 69.8739 cm^3
• Polarizability: 27.400913 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true