3-bromooxetane

• ChemBase ID: 61721
• Molecular Formular: C3H5BrO
• Molecular Mass: 136.9752
• Monoisotopic Mass: 135.95237678
• SMILES: O1CC(C1)Br
• Canonical SMILES: BrC1COC1
• InChI: InChI=1S/C3H5BrO/c4-3-1-5-2-3/h3H,1-2H2
• InChIKey: SZTIZZFKWQWSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromooxetane
• IUPAC Traditional name: 3-bromooxetane
• Synonyms: 3-Bromooxetane; 3-Bromooxetane; 3-Bromo-oxetane

Database IDs

• CAS Number: 39267-79-3
• MDL Number: MFCD08544402
• PubChem SID: 162027462
• PubChem CID: 16244493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8627767
• LogD (pH = 7.4): 0.8627767
• Log P: 0.8627767
• Molar Refractivity: 23.0405 cm^3
• Polarizability: 9.202622 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130.5°C; 131°C
• Flash Point: 48°C(118°F)
• Density: 1.793

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 98%