Methyl 6-bromobenzo[d]isoxazole-3-carboxylate

Basic Information

View in Editor

CAS Number

1123169-23-2

Molecular Formula

C9H6BrNO3

Molecular Weight

256.05 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

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

View in Editor

COC(=O)C1=NOC2=C1C=CC(=C2)Br

InChI

InChI=1S/C9H6BrNO3/c1-13-9(12)8-6-3-2-5(10)4-7(6)14-11-8/h2-4H,1H3

InChIKey

OAHWOZBMLUMQBM-UHFFFAOYSA-N

LogP

2.376900000000001

Topological Polar Surface Area

52.33 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

236

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

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

Synonyms & References

English

Methyl 6-bromobenzo[d]isoxazole-3-carboxylate
Heterocyclic Compounds
methyl 6-bromo-1,2-benzoxazole-3-carboxylate
AK109894
6-Bromo-benzo[d]isoxazole-3-carboxylic acid methyl ester
2163AA
FCH1407045
TZ000581
ST2413473
AX8228054
6-Bromo-benzo[disoxazole-3-carboxylic acid methyl ester
F13896
MFCD11858439
SB30730
SY105435
1123169-23-2
Methyl6-bromobenzo[d]isoxazole-3-carboxylate
SCHEMBL19793132
DTXSID80855696
DB-360998
EN300-3258166
A894611
DS-4493
CS-W006898
Z1269183224
AKOS016009086

MDL Number

MFCD11858439

FAQ

What are the physical and chemical properties of Methyl 6-bromobenzo[d]isoxazole-3-carboxylate (CAS: 1123169-23-2)?

Methyl 6-bromobenzo[d]isoxazole-3-carboxylate (CAS: 1123169-23-2) is a crystalline solid with a molecular weight of 313.02 g/mol. It has a low solubility in water but good solubility in organic solvents like dimethylformamide and acetonitrile. The compound is relatively stable but reacts with bases and reducing agents. It is used in organic synthesis and pharmaceuticals.

How is Methyl 6-bromobenzo[d]isoxazole-3-carboxylate (CAS: 1123169-23-2) typically synthesized?

Methyl 6-bromobenzo[d]isoxazole-3-carboxylate can be synthesized via the reaction of methyl 6-bromo-3-carboxybenzoate with isoxazole-3-carboxylic acid in the presence of a coupling agent like 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDC). The reaction involves the formation of an amide bond, yielding a high yield of product with good selectivity.

What industries use Methyl 6-bromobenzo[d]isoxazole-3-carboxylate (CAS: 1123169-23-2)?

Methyl 6-bromobenzo[d]isoxazole-3-carboxylate (CAS: 1123169-23-2) is primarily used in the pharmaceutical and chemical industries. It serves as a precursor in the synthesis of drugs and other organic compounds. Its application in the development of new materials and sensors is also being explored.

What precautions should be taken when handling Methyl 6-bromobenzo[d]isoxazole-3-carboxylate (CAS: 1123169-23-2)?

When handling Methyl 6-bromobenzo[d]isoxazole-3-carboxylate (CAS: 1123169-23-2), it is important to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a laboratory coat. Work should be conducted in a well-ventilated area or fume hood. Spills should be cleaned up immediately, and the material safety data sheet (MSDS) should be consulted for detailed emergency procedures.