4-bromo-1,2-oxazole

• ChemBase ID: 91822
• Molecular Formular: C3H2BrNO
• Molecular Mass: 147.95808
• Monoisotopic Mass: 146.93197569
• SMILES: o1ncc(c1)Br
• Canonical SMILES: Brc1conc1
• InChI: InChI=1S/C3H2BrNO/c4-3-1-5-6-2-3/h1-2H
• InChIKey: IRDVIGFQMLUJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-oxazole
• IUPAC Traditional name: 4-bromo-1,2-oxazole
• Synonyms: 4-Bromoisoxazole; 4-Bromo-1,2-oxazole; 4-Bromoisoxazole

Database IDs

• CAS Number: 97925-43-4
• MDL Number: MFCD02179569
• PubChem SID: 162078520
• PubChem CID: 3862248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1065438
• LogD (pH = 7.4): 1.1065439
• Log P: 1.1065439
• Molar Refractivity: 25.1228 cm^3
• Polarizability: 9.487388 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43 °C; 39-41°C
• Flash Point: 140 °F; 60 °C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C3H2BrNO

DETAILS

Sigma Aldrich - 724637

Packaging
1, 5 g in glass bottle