bromomethyl acetate

• ChemBase ID: 145099
• Molecular Formular: C3H5BrO2
• Molecular Mass: 152.9746
• Monoisotopic Mass: 151.9472914
• SMILES: CC(=O)OCBr
• Canonical SMILES: CC(=O)OCBr
• InChI: InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3
• InChIKey: NHYXMAKLBXBVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromomethyl acetate
• IUPAC Traditional name: bromomethyl acetate
• Synonyms: Bromomethyl acetate; 1-Bromomethanol 1-Acetate; Bromomethanol Acetate; Acetoxymethyl Bromide; Acetyloxymethyl Bromide; Bromomethyl Acetate; 溴甲基乙酸酯

Database IDs

• CAS Number: 590-97-6
• EC Number: 209-696-2
• MDL Number: MFCD00000170
• PubChem SID: 162239309; 24858305
• PubChem CID: 68536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4534221
• LogD (pH = 7.4): 0.4534221
• Log P: 0.4534221
• Molar Refractivity: 24.8688 cm^3
• Polarizability: 10.114235 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil
• Boiling Point: 130-133 °C/750 mmHg(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 1.56 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: CH3CO2CH2Br

DETAILS

Sigma Aldrich - 303208

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - B684930

Has cytotoxicity and mutagenicity effects.

REFERENCES

• Abril, N., et al.: Mutat. Res., 497, 111 (2001)
• Liu, L., et al.: Cancer Res., 62, 3037 (2001)
• Liu, L., et al.: J. Biol. Chem., 279, 4250 (2001)
• Marsch, G., et al.: Chem. Res. Toxicol., 17, 45 (2001)