2,4-dibromopentan-3-one

• ChemBase ID: 141638
• Molecular Formular: C5H8Br2O
• Molecular Mass: 243.92442
• Monoisotopic Mass: 241.89418888
• SMILES: CC(C(=O)C(C)Br)Br
• Canonical SMILES: CC(C(=O)C(Br)C)Br
• InChI: InChI=1S/C5H8Br2O/c1-3(6)5(8)4(2)7/h3-4H,1-2H3
• InChIKey: UOPIOAUZQKSZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromopentan-3-one
• IUPAC Traditional name: 2,4-dibromopentan-3-one
• Synonyms: 2,4-Dibromo-3-pentanone; 2,4-Dibromo-3-pentanone, mixture of stereoisomers; 2,4-二溴-3-戊酮; 2,4-二溴-3-戊酮, 混有异构体

Database IDs

• CAS Number: 815-60-1
• MDL Number: MFCD00015719
• PubChem SID: 162235872
• PubChem CID: 11791395

CALCULATED PROPERTIES

• Acid pKa: 16.929184
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894865
• LogD (pH = 7.4): 2.6894865
• Log P: 2.6894865
• Molar Refractivity: 40.656 cm^3
• Polarizability: 15.931788 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-82°C/10mm
• Refractive Index: n20/D 1.505

Safety Information

• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 22-36/37; 34
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H335; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (mixture of stereoisomers); 97%; 99%
• Empirical Formula (Hill Notation): C5H8Br2O

DETAILS

Sigma Aldrich - 690783

Packaging
1, 10 g in glass bottle