1-bromo-3,3-dimethylbutan-2-one

• ChemBase ID: 81149
• Molecular Formular: C6H11BrO
• Molecular Mass: 179.05494
• Monoisotopic Mass: 177.99932697
• SMILES: O=C(C(C)(C)C)CBr
• Canonical SMILES: BrCC(=O)C(C)(C)C
• InChI: InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
• InChIKey: SAIRZMWXVJEBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-bromopinacolone
• Synonyms: 1-Bromo-3,3-dimethyl-2-butanone; 1-Bromopinacolone; Bromomethyl tert-butyl ketone; 1-Bromo-3,3-dimethylbutan-2-one; 1-溴-3,3-二甲基-2-丁酮; 溴甲基叔丁基酮; 1-溴频哪酮

Database IDs

• CAS Number: 5469-26-1
• EC Number: 226-794-0
• MDL Number: MFCD00000206
• Beilstein Number: 506485
• PubChem SID: 162068268; 24850907; 24865895; 24854764
• PubChem CID: 21642

CALCULATED PROPERTIES

• Acid pKa: 17.43602
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6286552
• LogD (pH = 7.4): 2.6286552
• Log P: 2.6286552
• Molar Refractivity: 37.6339 cm^3
• Polarizability: 14.638385 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10 °C(lit.); -10°C; -10°C
• Boiling Point: 188-194 °C(lit.); 189-192°C; 189-192°C
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.331 g/mL at 25 °C(lit.); 1.333
• Refractive Index: 1.4655; n20/D 1.466; n20/D 1.466(lit.)

Safety Information

• Storage Warning: Toxic/Lachrymatory/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon
• RTECS: EL7010000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23-37/38-41; 36/37/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H315-H335-H318-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~90%; ≥97%; ≥97.0% (GC); 97+%; TECH
• Grade: purum; technical grade
• Linear Formula: (CH3)3CCOCH2Br

DETAILS

Sigma Aldrich - 245879

Other Notes
Contains 1,1-dibromopinacolone and pinacolone
Packaging
5, 25 g in glass bottle

Sigma Aldrich - 414131

Packaging
5, 25 mL in glass bottle