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3-NITRO-4-FLUOROBENZOYL CHLORIDE

CAS：400-94-2
MW:203.553
MF：C7H3ClFNO3

3-NITRO-4-FLUOROBENZOYL CHLORIDE, with the chemical formula C7H3ClFNO3 and CAS registry number 400-94-2, is a compound known for its applications in organic synthesis. This yellowish solid, also referred to as 3-Nitro-4-fluorobenzoyl chloride, is characterized by its nitro and fluorine functional groups. It is commonly used as a reagent in the preparation of various compounds, including pharmaceutical intermediates and agrochemicals. 3-NITRO-4-FLUOROBENZOYL CHLORIDE is known for its ability to introduce the nitro and fluorine moieties into different molecules, making it a valuable tool in the field of medicinal chemistry and chemical research. It is important to handle this compound with caution, as it is corrosive and may cause skin and eye irritation. Overall, 3-NITRO-4-FLUOROBENZOYL CHLORIDE plays a significant role in the development of new compounds and has a wide range of applications in the chemical industry.

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Names and ldentifier
Use and Manufacturing
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 3-NITRO-4-FLUOROBENZOYL CHLORIDE

1.2 Synonyms: 3-NITRO-4-FLUOROBENZOYL CHLORIDE; 4-FLUORO-3-NITROBENZOYL CHLORIDE; 5-(Chlorocarbonyl)-2-fluoronitrobenzene, 5-(Chloroformyl)-2-fluoronitrobenzene; Benzoyl chloride, 4-fluoro-3-nitro-;

1.3 CAS No.: 400-94-2

1.4 CID: 2783347

1.5 Molecular Formula: C7H3ClFNO3

1.6 Inchi: InChI=1S/C7H3ClFNO3/c8-7(11)4-1-2-5(9)6(3-4)10(12)13/h1-3H

1.7 InChkey: OJNVFOHHRJZBEG-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C(C=C1C(=O)Cl)[N+](=O)[O-])F

1.9 Isomers Smiles: C1=CC(=C(C=C1C(=O)Cl)[N+](=O)[O-])F

2. Use and Manufacturing

2.1 Description

3-NITRO-4-FLUOROBENZOYL CHLORIDE is a chemical compound with the CAS number 400-94-2. It appears as a yellow crystalline solid with a pungent odor. The molecular formula of 3-NITRO-4-FLUOROBENZOYL CHLORIDE is C7H3ClFNO3. This compound is sparingly soluble in water. It is important to handle this chemical with caution as it can cause irritation to the skin, eyes, and respiratory system. Ingestion or inhalation of 3-NITRO-4-FLUOROBENZOYL CHLORIDE may lead to health issues. It is also important to note that this compound may emit toxic fumes when exposed to high temperatures. Proper safety measures should be taken to prevent its spread to the environment.

Applicable Fields

3-NITRO-4-FLUOROBENZOYL CHLORIDE is commonly used in the field of organic synthesis. It serves as a versatile building block in the production of various compounds. The mechanism of action in organic synthesis involves its reactivity with other chemicals, allowing for the formation of new compounds with desired properties.

Storage

ConditionsStore in a cool and dry place, away from direct sunlight.

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3. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

4. Computed Properties

Molecular Weight：203.553g/mol
Molecular Formula：C₇H₃ClFNO₃
Compound Is Canonicalized：True
XLogP3-AA：202.9785488
Monoisotopic Mass：202.9785488
Complexity：230
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：62.9
Heavy Atom Count：：13
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcQBiMQAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwIEAAAADAqBmAgwwIAQQACJAmRaQwCCAAAkAgAoiAEAZsoIIDKBlZGAIQBggAAIyYcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==