2-bromopropanoyl bromide

• ChemBase ID: 92300
• Molecular Formular: C3H4Br2O
• Molecular Mass: 215.87126
• Monoisotopic Mass: 213.86288875
• SMILES: BrC(=O)C(C)Br
• Canonical SMILES: BrC(=O)C(Br)C
• InChI: InChI=1S/C3H4Br2O/c1-2(4)3(5)6/h2H,1H3
• InChIKey: ILLHORFDXDLILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopropanoyl bromide
• IUPAC Traditional name: 2-bromopropanoyl bromide
• Synonyms: 2-Bromopropionyl bromide; 2-bromopropanoyl bromide; 2-Bromopropionyl bromide; 2-溴丙酰溴

Database IDs

• CAS Number: 563-76-8
• EC Number: 209-261-7
• MDL Number: MFCD00000142
• Beilstein Number: 1071331
• PubChem SID: 24855014; 162078998; 24850977
• PubChem CID: 79047

CALCULATED PROPERTIES

• Acid pKa: 17.571297
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7516401
• LogD (pH = 7.4): 1.7516401
• Log P: 1.7516401
• Molar Refractivity: 31.3317 cm^3
• Polarizability: 12.491332 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-50 °C/10 mmHg(lit.); 48-50°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 2.03 g/mL at 20 °C; 2.061; 2.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.5210; n20/D 1.518(lit.); n20/D 1.520
• Vapor Pressure: 1.3 mmHg ( 20 °C)
• Vapor Density: 7.5 (vs air)
• Hydrophobicity(logP): 1.113

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 3265 8/PG 2

Product Information

• Purity: ≥97.0% (AT); 95%; 97%
• Grade: purum
• Linear Formula: CH3CHBrCOBr

DETAILS

Sigma Aldrich - 249785

Packaging
100, 500 g in glass bottle