3-bromo-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 112115
• Molecular Formular: C4HBrO3
• Molecular Mass: 176.95294
• Monoisotopic Mass: 175.91090589
• SMILES: BrC1=CC(=O)OC1=O
• Canonical SMILES: O=C1C=C(C(=O)O1)Br
• InChI: InChI=1S/C4HBrO3/c5-2-1-3(6)8-4(2)7/h1H
• InChIKey: YPRMWCKXOZFJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-bromofuran-2,5-dione
• Synonyms: BROMOMALEIC ANHYDRIDE; 3-BroMofuran-2,5-dione; Bromomaleic anhydride; 溴马来酸酐

Database IDs

• CAS Number: 5926-51-2
• EC Number: 227-659-9
• MDL Number: MFCD00005519
• PubChem SID: 162096896; 24846686
• PubChem CID: 80027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1135846
• LogD (pH = 7.4): 1.1135846
• Log P: 1.1135846
• Molar Refractivity: 29.0109 cm^3
• Polarizability: 11.204969 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.905 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4HBrO3

DETAILS

MP Biomedicals - 05222610

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 105023

Packaging
10, 50 g in glass bottle