3-bromo-5-cyclohexyl-4,5-dihydro-1,2-oxazole

• ChemBase ID: 64802
• Molecular Formular: C9H14BrNO
• Molecular Mass: 232.11756
• Monoisotopic Mass: 231.02587607
• SMILES: C1(=NOC(C1)C1CCCCC1)Br
• Canonical SMILES: BrC1=NOC(C1)C1CCCCC1
• InChI: InChI=1S/C9H14BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h7-8H,1-6H2
• InChIKey: ZLKOMDURKIDQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-cyclohexyl-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-cyclohexyl-4,5-dihydro-1,2-oxazole
• Synonyms: 3-Bromo-5-cyclohexyl-4,5-dihydroisoxazole

Database IDs

• CAS Number: 1120214-99-4
• MDL Number: MFCD11707002
• PubChem SID: 162030541
• PubChem CID: 44118303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.959848
• LogD (pH = 7.4): 2.9598691
• Log P: 2.9598694
• Molar Refractivity: 50.9606 cm^3
• Polarizability: 20.054874 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%