2-bromoacetyl 2-bromoacetate

• ChemBase ID: 137922
• Molecular Formular: C4H4Br2O3
• Molecular Mass: 259.88076
• Monoisotopic Mass: 257.85271799
• SMILES: C(C(=O)OC(=O)CBr)Br
• Canonical SMILES: BrCC(=O)OC(=O)CBr
• InChI: InChI=1S/C4H4Br2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
• InChIKey: FUKOTTQGWQVMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoacetyl 2-bromoacetate
• IUPAC Traditional name: 2-bromoacetyl 2-bromoacetate
• Synonyms: Bromoacetic anhydride; 溴乙酸酐

Database IDs

• CAS Number: 13094-51-4
• MDL Number: MFCD00045041
• PubChem SID: 162232182; 24865932
• PubChem CID: 4259817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1331587
• LogD (pH = 7.4): 1.1331587
• Log P: 1.1331587
• Molar Refractivity: 37.5554 cm^3
• Polarizability: 15.274826 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-36 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: (BrCH2CO)2O