Methyl 3-bromobenzoate
- CAS NO.:618-89-3
- Empirical Formula: C8H7BrO2
- Molecular Weight: 215.04
- MDL number: MFCD00017777
- EINECS: 210-569-9
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-11-08 17:00:29
What is Methyl 3-bromobenzoate?
Chemical properties
Methyl 3-bromobenzoate is white to light yellow low melting crystalline
The Uses of Methyl 3-bromobenzoate
Methyl 3-bromobenzoate is an halogenated benzoate derivative used as a reagent in organic synthesis.Methyl 3-bromobenzoate is used in the synthesis of a novel series of tetrahydro dibenzazocine as inhibitors of 17β-hydroxysteroid dehydrogenase type 3.
The Uses of Methyl 3-bromobenzoate
Methyl 3-bromobenzoate is used as a reagent in organic synthesis. It is used in the synthesis of tetrahydro dibenzazocine, which acts as an inhibitor of 17beta-hydroxysteroid dehydrogenase type 3. Further, it is used to prepare 3-tert-butylphosphanyl-benzoic acid methyl ester by reacting with tert-butyltrimethylsilylphosphine.
General Description
Methyl 3-bromobenzoate is an aryl bromide. It undergoes stereoconvergent cross-coupling with potassium trifluoro(1-phenylethyl)borate to form 1,1-diarylethane derivative. The Negishi cross-coupling reaction between methyl 3-bromobenzoate and diarylzinc reagents in the presence of a palladium catalyst has been reported. Methyl-3-bromobenzoate can be converted into the corresponding benzonitrile using dichloro[bis{1-(dicyclohexylphosphanyl)piperidine}]palladium as a C-C cross-coupling catalyst and K4[Fe(CN)6] as a cyanating agent.
Properties of Methyl 3-bromobenzoate
Melting point: | 31-33 °C(lit.) |
Boiling point: | 127-128 °C15 mm Hg(lit.) |
Density | 1.5313 (rough estimate) |
refractive index | 1.5575 |
Flash point: | >230 °F |
storage temp. | Sealed in dry,Room Temperature |
form | Crystalline Solid or Liquid |
color | White to light yellow |
Water Solubility | Slightly soluble in water. |
BRN | 1940810 |
CAS DataBase Reference | 618-89-3(CAS DataBase Reference) |
NIST Chemistry Reference | Benzoic acid, 3-bromo-, methyl ester(618-89-3) |
EPA Substance Registry System | Benzoic acid, 3-bromo-, methyl ester (618-89-3) |
Safety information for Methyl 3-bromobenzoate
Signal word | Danger |
Pictogram(s) |
Skull and Crossbones Acute Toxicity GHS06 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. P337+P313:IF eye irritation persists: Get medical advice/attention. P405:Store locked up. P403+P233:Store in a well-ventilated place. Keep container tightly closed. |
Computed Descriptors for Methyl 3-bromobenzoate
InChIKey | KMFJVYMFCAIRAN-UHFFFAOYSA-N |
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