4-bromo-5-methyl-1,2-oxazole

• ChemBase ID: 294914
• Molecular Formular: C4H4BrNO
• Molecular Mass: 161.98466
• Monoisotopic Mass: 160.94762575
• SMILES: Cc1c(Br)cno1
• Canonical SMILES: Brc1cnoc1C
• InChI: InChI=1S/C4H4BrNO/c1-3-4(5)2-6-7-3/h2H,1H3
• InChIKey: SBDZMDRGAWHCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-1,2-oxazole
• IUPAC Traditional name: 4-bromo-5-methyl-1,2-oxazole
• Synonyms: 4-Bromo-5-methylisoxazole

Database IDs

• CAS Number: 7064-37-1
• MDL Number: MFCD13689016
• PubChem SID: 180680445
• PubChem CID: 14361578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3061043
• LogD (pH = 7.4): 1.3061051
• Log P: 1.3061051
• Molar Refractivity: 30.2725 cm^3
• Polarizability: 11.1800785 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%