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

• ChemBase ID: 252189
• Molecular Formular: C10H6BrCl2NO
• Molecular Mass: 306.97074
• Monoisotopic Mass: 304.90098118
• SMILES: c1(noc(c1)CBr)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: BrCc1onc(c1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H6BrCl2NO/c11-5-7-4-10(14-15-7)8-2-1-6(12)3-9(8)13/h1-4H,5H2
• InChIKey: BYVHSJZJPZEATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5301-00-8
• MDL Number: MFCD08444225
• PubChem SID: 164308099
• PubChem CID: 16227115

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2716947
• LogD (pH = 7.4): 4.2716947
• Log P: 4.2716947
• Molar Refractivity: 64.6017 cm^3
• Polarizability: 25.6481 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.212

Product Information

• Purity: 95%