3-bromo-5-tert-butyl-4,5-dihydro-1,2-oxazole

• ChemBase ID: 64801
• Molecular Formular: C7H12BrNO
• Molecular Mass: 206.08028
• Monoisotopic Mass: 205.01022601
• SMILES: C1(=NOC(C1)C(C)(C)C)Br
• Canonical SMILES: CC(C1ON=C(C1)Br)(C)C
• InChI: InChI=1S/C7H12BrNO/c1-7(2,3)5-4-6(8)9-10-5/h5H,4H2,1-3H3
• InChIKey: OVTHQBDSNGJXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128464-85-7
• MDL Number: MFCD11707001
• PubChem SID: 162030540
• PubChem CID: 14640013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4678717
• LogD (pH = 7.4): 2.4678898
• Log P: 2.46789
• Molar Refractivity: 43.3579 cm^3
• Polarizability: 17.135174 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: 95+%