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2,4-Dichloro-5-nitrobenzotrifluoride

CAS：400-70-4
MW:259.993
MF：C7H2Cl2F3NO2

2,4-Dichloro-5-nitrobenzotrifluoride, with the chemical formula C7H2Cl2F3NO2 and CAS registry number 400-70-4, is a compound known for its applications in various industries. This colorless liquid, also referred to as DCNBTF, is characterized by its dichloro, nitro, and trifluoromethyl functional groups. It is commonly used as a solvent and intermediate in the production of pharmaceuticals, agrochemicals, and dyes. DCNBTF exhibits high chemical stability and is resistant to heat and moisture, making it suitable for use in harsh environments. It is important to handle this compound with caution due to its toxic and potentially harmful effects on human health and the environment. Overall, 2,4-Dichloro-5-nitrobenzotrifluoride plays a crucial role in various chemical processes and industries.

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

1. Names and Identifiers

1.1 Name: 2,4-Dichloro-5-nitrobenzotrifluoride

1.2 Synonyms: 1,3-Dichloro-2,5-difluoro-4-(fluoromethyl)-6-nitrobenzene; 1,5-DICHLORO-2-NITRO-4-(TRIFLUOROMETHYL)BENZENE; 2,4-DICHLORO-5-(TRIFLUOROMETHYL)NITROBENZENE; 2,4-Dichloro-5-nitro-1-(trifluoromethyl)benzene; 2,4-Dichloro-5-NitroTrifluoromethylbenzene; 2,4-dichloro-5-nitrotrifluorotoluene; 3-Nitro-4,6-dichlorobenzotrifluoride; 3-Trifluoromethyl-4,6-dichloronitrobenzene; Benzene, 1,3-dichloro-2,5-difluoro-4-(fluoromethyl)-6-nitro-; Benzene, 1,5-dichloro-2-nitro-4-(trifluoromethyl)-; TIMTEC-BB SBB009907; Toluene, 2,4-dichloro-α,α,α-trifluoro-5-nitro-;

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1.3 CAS No.: 400-70-4

1.4 CID: 621179

1.5 EINECS: 609-778-1

1.6 Molecular Formula: C7H2Cl2F3NO2

1.7 Inchi: InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H

1.8 InChkey: VLVNHMVSVDVAOA-UHFFFAOYSA-N

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

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

2. Properties

2.1 Appearance: Yellow Crystal

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to light yellow crystal powder 2,4-Dichloro-5-nitrobenzotrifluorideSupplier

3. Use and Manufacturing

3.1 Description

2,4-Dichloro-5-nitrobenzotrifluoride, with the chemical formula C7H2Cl2F3NO2, has the CAS number 400-70-4. It appears as a yellow crystalline solid with no distinct odor. The basic structure of 2,4-Dichloro-5-nitrobenzotrifluoride consists of two chlorine atoms, three fluorine atoms, one nitro group, and one benzene ring attached to a carbon atom. This compound is insoluble in water. Safety information regarding 2,4-Dichloro-5-nitrobenzotrifluoride is not available.

Applicable Fields

Chemical synthesis: 2,4-Dichloro-5-nitrobenzotrifluoride is commonly used in chemical synthesis processes. Its purpose in this field involves its ability to act as a reagent or intermediate in the production of various compounds. The mechanism of action in chemical synthesis depends on the specific reaction it is involved in.

Storage

Conditions: Store in a cool and dry place.

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

6. Synthesis Route

400-70-4Total: 1 Synthesis Route

320-60-5 145 Suppliers

400-70-4 81 Suppliers

7. Precursor and Product

precursor:

320-60-5

product:

35375-74-7

69741-66-8

1806-24-2

320-53-6

8. Computed Properties

Molecular Weight：259.993g/mol
Molecular Formula：C₇H₂Cl₂F₃NO₂
Compound Is Canonicalized：True
Exact Mass：3.9
XLogP3-AA：258.9414682
Monoisotopic Mass：258.9414682
Complexity：256
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：45.8
Heavy Atom Count：：15
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：AAADcQBiMYAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQIEAAAADAqBGDAwwIAQQACBAiRCQwCCAAAgBwAgiAAAZooIICKBkpGAIABggAAIyAcQgAAOBABAQACBABAIAICAAQIAIAAAAAAAAA==