2-bromobutanoyl bromide

• ChemBase ID: 149658
• Molecular Formular: C4H6Br2O
• Molecular Mass: 229.89784
• Monoisotopic Mass: 227.87853881
• SMILES: CCC(C(=O)Br)Br
• Canonical SMILES: CCC(C(=O)Br)Br
• InChI: InChI=1S/C4H6Br2O/c1-2-3(5)4(6)7/h3H,2H2,1H3
• InChIKey: HHKDBXNYWNUHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobutanoyl bromide
• IUPAC Traditional name: 2-bromobutanoyl bromide
• Synonyms: 2-Bromobutyryl bromide; 2-Bromobutanoyl bromide; 2-溴丁酰溴

Database IDs

• CAS Number: 26074-52-2
• EC Number: 247-441-7
• MDL Number: MFCD00000154
• Beilstein Number: 1720955
• PubChem SID: 162243821; 24864308
• PubChem CID: 117293

CALCULATED PROPERTIES

• Acid pKa: 18.212154
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2741625
• LogD (pH = 7.4): 2.2741625
• Log P: 2.2741625
• Molar Refractivity: 35.8557 cm^3
• Polarizability: 14.218893 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.9 g/mL at 20 °C; 1.905 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.51; n20/D 1.512(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-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% (AT); 90%; 95+%
• Grade: technical; technical grade
• Linear Formula: CH3CH2CHBrCOBr

DETAILS

Sigma Aldrich - 389978

Packaging
25 mL in glass bottle