3-bromobutan-2-one

• ChemBase ID: 77336
• Molecular Formular: C4H7BrO
• Molecular Mass: 151.00178
• Monoisotopic Mass: 149.96802684
• SMILES: O=C(C(C)Br)C
• Canonical SMILES: CC(=O)C(Br)C
• InChI: InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3
• InChIKey: BNBOUFHCTIFWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobutan-2-one
• IUPAC Traditional name: 3-bromo-2-butanone
• Synonyms: 1-Bromoethyl methyl ketone; 2-Bromo-3-oxobutane; 3-Bromobut-2-one; 3-Bromo-2-butanone; 3-溴-2-丁酮

Database IDs

• CAS Number: 814-75-5
• EC Number: 212-404-6
• MDL Number: MFCD00013538
• Beilstein Number: 906773
• PubChem SID: 162042209; 24884602
• PubChem CID: 13142

CALCULATED PROPERTIES

• Acid pKa: 18.17139
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3978832
• LogD (pH = 7.4): 1.3978832
• Log P: 1.3978832
• Molar Refractivity: 28.4254 cm^3
• Polarizability: 11.061755 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-70°C/70mm; 69-70°C/70mm
• Flash Point: >100°C(212°F); 123.8 °F; 51 °C; 51°C
• Density: 1.416; 1.416 g/mL at 25 °C; 1.438
• Refractive Index: 1.4590; n20/D 1.460

Safety Information

• Storage Warning: Flammable/Toxic/Corrosive/Lachrymatory/Store under Argon
• RTECS: EL7005000
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2920; UN2922
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 21/22-34; 21-23/25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314; H301-H331-H312-H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 2920 8/PG 2

Product Information

• Purity: 97%; 97%, stab. with <1% magnesium oxide
• Empirical Formula (Hill Notation): C4H7BrO

DETAILS

Apollo Scientific Ltd - OR1466

Stabilised with <1% magnesium oxide

Sigma Aldrich - 662747

Packaging
1, 5 g in glass bottle

REFERENCES

• Has been used in an improved synthesis of 5-halopyrimidines by the reaction of ɑ -halo ketones with nitriles: Synthesis, 1053 (1992).