2,4-dibromobutanoyl chloride

• ChemBase ID: 152631
• Molecular Formular: C4H5Br2ClO
• Molecular Mass: 264.3429
• Monoisotopic Mass: 261.83956646
• SMILES: C(CBr)C(C(=O)Cl)Br
• Canonical SMILES: ClC(=O)C(CCBr)Br
• InChI: InChI=1S/C4H5Br2ClO/c5-2-1-3(6)4(7)8/h3H,1-2H2
• InChIKey: WYZLYWUZERABRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromobutanoyl chloride
• IUPAC Traditional name: 2,4-dibromobutanoyl chloride
• Synonyms: 2,4-Dibromobutyryl chloride; 2,4-二溴丁酰氯

Database IDs

• CAS Number: 82820-87-9
• MDL Number: MFCD01862994
• Beilstein Number: 4955401
• PubChem SID: 24860850; 162246775
• PubChem CID: 4413143

CALCULATED PROPERTIES

• Acid pKa: 17.520016
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1547241
• LogD (pH = 7.4): 2.1547241
• Log P: 2.1547241
• Molar Refractivity: 41.1764 cm^3
• Polarizability: 16.198055 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 2.00 g/mL at 20 °C
• Refractive Index: n20/D 1.535

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-42/43
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334
• 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
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ~90% (GC)
• Grade: technical
• Linear Formula: BrCH2CH2CHBrCOCl

DETAILS

Sigma Aldrich - 34072

Packaging
10, 50 mL in glass bottle