3-bromo-5-(1,3-dioxolan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase ID: 64807
• Molecular Formular: C6H8BrNO3
• Molecular Mass: 222.03662
• Monoisotopic Mass: 220.96875512
• SMILES: C1(=NOC(C1)C1OCCO1)Br
• Canonical SMILES: BrC1=NOC(C1)C1OCCO1
• InChI: InChI=1S/C6H8BrNO3/c7-5-3-4(11-8-5)6-9-1-2-10-6/h4,6H,1-3H2
• InChIKey: NWGISIGVLJWYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(1,3-dioxolan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-(1,3-dioxolan-2-yl)-4,5-dihydro-1,2-oxazole
• Synonyms: 3-Bromo-5-[1,3]dioxolan-2-yl-4,5-dihydroisoxazole

Database IDs

• CAS Number: 1120215-07-7
• MDL Number: MFCD11707007
• PubChem SID: 162030546
• PubChem CID: 44118307

CALCULATED PROPERTIES

• Acid pKa: 19.745806
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.90598387
• LogD (pH = 7.4): 0.9059881
• Log P: 0.90598816
• Molar Refractivity: 40.0712 cm^3
• Polarizability: 16.246614 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%