2-bromoacetyl bromide

• ChemBase ID: 123354
• Molecular Formular: C2H2Br2O
• Molecular Mass: 201.84468
• Monoisotopic Mass: 199.84723868
• SMILES: C(=O)(Br)CBr
• Canonical SMILES: BrCC(=O)Br
• InChI: InChI=1S/C2H2Br2O/c3-1-2(4)5/h1H2
• InChIKey: LSTRKXWIZZZYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoacetyl bromide
• IUPAC Traditional name: acetyl bromide, bromo-
• Synonyms: 2-bromoacetyl bromide; Bromoacetyl bromide; 溴乙酰溴

Database IDs

• CAS Number: 598-21-0
• EC Number: 209-923-5
• MDL Number: MFCD00000115
• Beilstein Number: 605440
• PubChem SID: 24891846; 24849908; 162217707
• PubChem CID: 61147

CALCULATED PROPERTIES

• Acid pKa: 17.103619
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1828758
• LogD (pH = 7.4): 1.1828758
• Log P: 1.1828758
• Molar Refractivity: 26.8378 cm^3
• Polarizability: 10.783257 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-150 °C(lit.); 147-150°C
• Flash Point: >105°C(221°F); 105 °C; 221 °F
• Density: 2.317 g/mL at 25 °C(lit.); 2.324; 2.324 g/mL at 20 °C
• Refractive Index: 1.5460; n20/D 1.547; n20/D 1.547(lit.)
• Vapor Pressure: 3.8 mmHg ( 25 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2513; UN2513
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 2513 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: BrCH2COBr

DETAILS

Sigma Aldrich - B56412

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 16115

Caution
discolor to brown on storage