Methyl 3-bromobenzoate

Basic Information

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CAS Number

618-89-3

Molecular Formula

C8H7BrO2

Molecular Weight

215.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

31-33 °C

Boiling Point

127-128 °C/15 mmHg

Density

1.5313 (rough estimate)

Water Solubility

Slightly soluble in water.

Refractive Index

1.5575

SMILES

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COC(=O)C1=CC(=CC=C1)Br

InChI

InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

InChIKey

KMFJVYMFCAIRAN-UHFFFAOYSA-N

LogP

2.2357000000000005

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

147

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

DS-1402
NSC 7319
3-bromo-benzoic acid methyl ester
CS-W005465
NS00021252
Methyl3-bromobenzoate
Methyl 3-bromobenzoate, 98%
methyl-3-bromobenzoate
Benzoic acid, m-bromo-, methyl ester
NSC-7319
SY002781
EN300-156402
Methyl m-bromo benzoate
Benzoic acid, 3-bromo-, methyl ester
SCHEMBL145700
InChI=1/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H
EINECS 210-569-9
A833469
AKOS008903583
methyl 3-bromo-benzoate
FT-0615205
BCP23071
3-methoxycarbonyl-1-bromobenzene
AM20040869
3-Bromobenzoic acid, methyl ester
methyl 3-bromanylbenzoate
B0554
m-Bromobenzoic acid methyl ester
3-Bromobenzoic Acid Methyl Ester
DTXSID6060688
methyl-3-bromo-benzoate

MDL Number

MFCD00017777

Customs Code

2916399090

FAQ

What regulatory guidelines apply to Methyl 3-bromobenzoate (CAS: 618-89-3)?

Methyl 3-bromobenzoate (CAS: 618-89-3) falls under the scope of GHS (Global Harmonized System of Classification and Labeling of Chemicals) and is classified as a hazardous substance due to its bromine content. For manufacturing, it must comply with REACH regulations, particularly concerning SVHC (Substances of Very High Concern). Additionally, it requires FDA registration for any pharmaceutical applications and EPA approval for disposal and environmental releases.

Are there alternatives to Methyl 3-bromobenzoate (CAS: 618-89-3) in synthesis?

For synthesis purposes, alternatives to Methyl 3-bromobenzoate include other bromobenzoic acid derivatives such as Methyl 2-bromobenzoate and Methyl 4-bromobenzoate. Other substitutes may involve using different functional groups or substituents, such as Methyl 3-iodobenzoate or Methyl 3-chlorobenzoate, which can serve similar purposes in organic reactions.

What is the market or research trend for Methyl 3-bromobenzoate (CAS: 618-89-3)?

Methyl 3-bromobenzoate (CAS: 618-89-3) is experiencing steady market growth due to its use in pharmaceuticals, agrochemicals, and as a precursor in the synthesis of other compounds. Research trends are focusing on its applications in drug discovery, particularly as a building block for organic synthesis. However, there is also increasing emphasis on developing safer alternatives and reducing environmental impact.

How should waste containing Methyl 3-bromobenzoate (CAS: 618-89-3) be handled?

Waste containing Methyl 3-bromobenzoate (CAS: 618-89-3) should be collected in appropriate containers and stored in a well-ventilated area away from heat and ignition sources. It should be disposed of through a professional waste disposal service that specializes in hazardous chemicals. Incineration is a common method for disposing of this waste, but it must be carried out in a manner that meets environmental regulations. Proper post-disposal documentation is essential to ensure compliance with local and national regulations.