2,4-dibromo-2,4-dimethylpentan-3-one

• ChemBase ID: 151422
• Molecular Formular: C7H12Br2O
• Molecular Mass: 271.97758
• Monoisotopic Mass: 269.925489
• SMILES: CC(C)(C(=O)C(C)(C)Br)Br
• Canonical SMILES: O=C(C(Br)(C)C)C(Br)(C)C
• InChI: InChI=1S/C7H12Br2O/c1-6(2,8)5(10)7(3,4)9/h1-4H3
• InChIKey: SWSOAIMZWLDPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-2,4-dimethylpentan-3-one
• IUPAC Traditional name: 2,4-dibromo-2,4-dimethylpentan-3-one
• Synonyms: 2,4-Dibromo-2,4-dimethyl-3-pentanone; 2,4-二溴-2,4-二甲基-3-戊酮

Database IDs

• CAS Number: 17346-16-6
• MDL Number: MFCD00051923
• Beilstein Number: 1754205
• PubChem SID: 162245576; 24863004
• PubChem CID: 274405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5550182
• LogD (pH = 7.4): 3.5550182
• Log P: 3.5550182
• Molar Refractivity: 50.0826 cm^3
• Polarizability: 19.459 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-91 °C/13 mmHg(lit.); 97-98°C/10mm
• Flash Point: 163.4 °F; 73 °C; 73°C(163°F)
• Density: 1.61 g/mL at 25 °C(lit.)
• Refractive Index: 1.5060; n20/D 1.506(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3334
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-27-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: BrC(CH3)2COC(CH3)2Br

DETAILS

Sigma Aldrich - 369640

Packaging
25 g in glass bottle