2-bromoethyl acetate

• ChemBase ID: 149416
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: CC(=O)OCCBr
• Canonical SMILES: CC(=O)OCCBr
• InChI: InChI=1S/C4H7BrO2/c1-4(6)7-3-2-5/h2-3H2,1H3
• InChIKey: RGHQKFQZGLKBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoethyl acetate
• IUPAC Traditional name: ethanol, 2-bromo-, acetate
• Synonyms: 2-Bromoethyl acetate; 2-Bromoethyl acetate; 2-溴乙基乙酸酯

Database IDs

• CAS Number: 927-68-4
• EC Number: 213-159-8
• MDL Number: MFCD00000235
• Beilstein Number: 1743110
• PubChem SID: 162243581; 24848343; 24869481
• PubChem CID: 13564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7725335
• LogD (pH = 7.4): 0.7725335
• Log P: 0.7725335
• Molar Refractivity: 29.7396 cm^3
• Polarizability: 11.860163 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14--13.8 °C(lit.)
• Boiling Point: 159 °C(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 1.514 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455; n20/D 1.455(lit.)

Safety Information

• RTECS: KJ8227000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: ≥98.0% (GC); 97%
• Grade: purum
• Impurities: <3% acetic anhydride
• Linear Formula: CH3COOCH2CH2Br

DETAILS

Sigma Aldrich - 137685

Packaging
5, 100, 500 g in glass bottle