acetyl bromide

• ChemBase ID: 78481
• Molecular Formular: C2H3BrO
• Molecular Mass: 122.94862
• Monoisotopic Mass: 121.93672672
• SMILES: O=C(C)Br
• Canonical SMILES: CC(=O)Br
• InChI: InChI=1S/C2H3BrO/c1-2(3)4/h1H3
• InChIKey: FXXACINHVKSMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetyl bromide
• IUPAC Traditional name: acetyl bromide
• Synonyms: Acetyl bromide; Acetyl bromide; 乙酰溴

Database IDs

• CAS Number: 506-96-7
• EC Number: 208-061-7
• MDL Number: MFCD00000114
• Beilstein Number: 1697546
• Merck Index: 1482
• PubChem SID: 24845123; 24848248; 162043248
• PubChem CID: 10482
• Chemspider ID: 10050
• Wikipedia Title: Acetyl_bromide

CALCULATED PROPERTIES

• Acid pKa: 19.058727
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.46003672
• LogD (pH = 7.4): 0.46003672
• Log P: 0.46003672
• Molar Refractivity: 19.1011 cm^3
• Polarizability: 7.576646 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -96 °C(lit.); -96°C; -96°C; -97 - -96°C
• Boiling Point: 75-77 °C; 75-77 °C(lit.); 75-77°C; 75-77°C
• Flash Point: >75°C(167°F); 110 °C; 110°C; 110°C (230°F); 230 °F
• Density: 1.65 g/mL at 20 °C; 1.660; 1.663; 1.663 g/mL; 1.663 g/mL at 25 °C(lit.)
• Refractive Index: 1.4500; n20/D 1.45(lit.)
• Vapor Pressure: 92.2 mmHg ( 25 °C)
• Vapor Density: 4.3 (vs air)
• Hydrophobicity(logP): 0.331

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: AO5955000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1716; UN1716
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; R14 R34
• Safety Statements: 26-36/37/39-45; S26 S36/37/39 S45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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 1716 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥98.0% (AT); 95%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3COBr

DETAILS

Sigma Aldrich - 135968

Packaging
100, 500 g in glass bottle

REFERENCES

• In the presence of ZnCl₂, adds to a wide range of aldehydes, giving ɑ-bromoalkyl acetates: Helv. Chim Acta, 61, 2047, 2059, 2165 (1978); Synthesis, 593 (1978).
• In combination with TFA, OH groups can be acetylated selectively in the presence of primary and secondary amines: J. Med. Chem., 16, 630 (1973); 17, 427 (1974); Synthesis, 249 (1975).