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2-Amino-5-chlorobenzotrifluoride

CAS：445-03-4
MW:195.569
MF：C7H5ClF3N

2-Amino-5-chlorobenzotrifluoride, with the chemical formula C7H5ClF3N and CAS registry number 445-03-4, is a compound known for its applications in the field of organic synthesis. This colorless solid, also referred to as 2-Chloro-5-(trifluoromethyl)aniline, is characterized by its amino and chloro functional groups. It is commonly used as a building block in the production of pharmaceuticals, agrochemicals, and dyes. The presence of the amino group allows for the introduction of various functional groups, making it a versatile intermediate in the synthesis of complex organic molecules. Additionally, the chloro and trifluoromethyl groups enhance the compound's reactivity and stability. Overall, 2-Amino-5-chlorobenzotrifluoride plays a crucial role in the development of diverse chemical compounds.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-Amino-5-chlorobenzotrifluoride

1.2 Synonyms: 1-Amino-4-chloro-2-trifluoromethylbenzene; 2-Amino-5-chlorobenzotrifluoride; 2-Trifluoromethyl-4-chloroaniline; 4-Chloro-2-(trifluoromethyl)aniline; 4-chloro-2-(trifluoromethyl)-benzenamin; 4-Chloro-2-(trifluoromethyl)benzenamine; 4-Chloro-2-trifluoromethylaniline; 4-Chloro-α,α,α-trifluoro-o-toluidine; 5-Chloro-2-aminobenzotrifluoride; 5-Chloro-2-aminotrifluorotoluene; Aniline,4-chloro-2-trifluoromethyl-; Benzenamine, 4-chloro-2-(trifluoromethyl)-; Benzenamine,4-chloro-2-(trifluoromethyl)-; C.I. 37055; C.I. Azoic Diazo Component 17; Diazo Fast Scarlet VD; Fast Scarlet Salt VD; Fast Scarlet VD Salt; o-Toluidine, 4-chloro-α,α,α-trifluoro-; Scarlet Salt NVD;

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1.3 CAS No.: 445-03-4

1.4 CID: 67961

1.5 EINECS: 207-151-3

1.6 Molecular Formula: C7H5ClF3N

1.7 Inchi: InChI=1S/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2

1.8 InChkey: CVINWVPRKDIGLL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(C=C1Cl)C(F)(F)F)N

1.10 Isomers Smiles: C1=CC(=C(C=C1Cl)C(F)(F)F)N

2. Properties

2.1 Appearance: Colourless to light yellow liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Clear yellow liquid 2-Amino-5-chlorobenzotrifluoride Preparation Products And Raw materials Raw materials

2.4 pKa: 0.83±0.10(Predicted)

2.5 Water Solubility: Insoluble

2.6 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.7 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 Description

2-Amino-5-chlorobenzotrifluoride, with the chemical formula C7H6ClF3N, has the CAS number 445-03-4. It appears as a colorless to light yellow liquid with a faint odor. The basic structure of 2-Amino-5-chlorobenzotrifluoride consists of a benzene ring with a chlorine atom and three fluorine atoms attached to it, as well as an amino group. This compound is sparingly soluble in water. Safety information regarding 2-Amino-5-chlorobenzotrifluoride is not available.

Applicable Fields

Pharmaceuticals: 2-Amino-5-chlorobenzotrifluoride is used in the synthesis of various pharmaceutical compounds. Its purpose in this field involves its ability to serve as a building block for the creation of specific chemical structures. The mechanism of action in pharmaceuticals depends on the specific compound being synthesized.

Storage

Conditions: Store in a cool and dry place.

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3.2 Methods of Manufacturing: The preparation method uses 2-methyl-3-chloroaniline as a raw material, diazonium reaction with hydrofluoric acid, boron trifluoride, and sodium nitrite at 140°C, and then the diazonium compound is decomposed into products.

4. Safety and Handling

4.1 Safety: Hazard Codes:Xn,Xi
Risk Statements:20/21/22-33-36/37/38-41-22
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
33:Danger of cumulative effects
36/37/38:Irritating to eyes, respiratory system and skin
41:Risk of serious damage to eyes
22:Harmful if swallowed
Safety Statements:26-36-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR:UN 2810
WGK Germany:2
HazardClass:6.1
PackingGroup:III
Hazard Note:Irritant

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4.2 Specification

The IUPAC name of?2-Amino-5-Chlorobenzotrifluoride is?4-chloro-2-(trifluoromethyl)aniline. With the?CAS registry number 445-03-4,?it is also named as Benzenamine, 4-chloro-2-(trifluoromethyl)-.?The product's categorie is?aromatic halides (substituted). It is?clear yellow liquid?which is soluble in organic solvents, insoluble in water.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 240.5; (6)ACD/BCF (pH 7.4): 240.52; (7)ACD/KOC (pH 5.5): 1761.98; (8)ACD/KOC (pH 7.4): 1762.13; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 40.36 cm³; (14)Molar Volume: 137.1 cm³; (15)Polarizability: 16×10-24 cm³; (16)Surface Tension: 31.9 dyne/cm; (17)Enthalpy of Vaporization: 44.42 kJ/mol; (18)Vapour Pressure: 0.219 mmHg at 25°C; (19)Exact Mass: 195.006261; (20)MonoIsotopic Mass: 195.006261; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 12; (23)Complexity: 159.

Preparation of 2-Amino-5-Chlorobenzotrifluoride:?2-amino-trifluoromethyl reacts with?acetylchloride to protect amino, then using chlorine to chlorinate?benzene ring at the presence of?catalyst,?finally?we can get the product by hydrolysis.

Uses of 2-Amino-5-Chlorobenzotrifluoride: It is used as intermediate of fungicide. And it is?mainly used in cotton dyeing and printing, also used for dyeing viscose fiber. In addition, this chemical is?an important intermediate in the production of fluorine-containing herbicides, pharmaceuticals and dye.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed.?And it is also irritating to eyes, respiratory system and skin, especially risk of serious damage to the eyes.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.?

People can use?the following data to convert to the molecule structure.
1. SMILES: Clc1ccc(cc1N)C(F)(F)F;
2.?InChI: InChI=1/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2.?

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. 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. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

445-03-4Total: 9 Synthesis Route

88-17-5 182 Suppliers

445-03-4 206 Suppliers

393-11-3 218 Suppliers

445-03-4 206 Suppliers

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8. Precursor and Product

precursor:

393-11-3

887144-94-7

88-17-5

112359-25-8

106-47-8

436-20-4

118-83-2

2926-29-6

887144-97-0

product:

51679-39-1

16588-69-5

954586-11-9

88-17-5

53903-51-8

156425-10-4

9. Computed Properties

Molecular Weight：195.569g/mol
Molecular Formula：C₇H₅ClF₃N
Compound Is Canonicalized：True
XLogP3-AA：195.0062613
Monoisotopic Mass：195.0062613
Complexity：159
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：26
Heavy Atom Count：：12
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：AAADcYBiAYAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQIQAAAADAqBGDAwwIBAAACAAiRCQACCAAAgBwAIiAAAZogIICKBk5GAIABgkAAIyAcQgAAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

10.Other Information

Storage Conditions: The preparation method uses 2-methyl-3-chloroaniline as a raw material, diazonium reaction with hydrofluoric acid, boron trifluoride, and sodium nitrite at 140°C, and then the diazonium compound is decomposed into products.

Mesh Entry Terms: 4-chloro-2-(trifluoromethyl)aniline

Manufacturing Info: Benzenamine, 4-chloro-2-(trifluoromethyl)-: INACTIVE

Use Classification: Environmental transformation -> Pesticide transformation products (metabolite, successor)

11. Toltal 187 Suppliers View more

2-amino-5-chlorobenzotrifluoride CAS 445-03-4

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12. Related Questions

: What are the industrial applications of 2-Amino-5-chlorobenzotrifluoride?2-Amino-5-chlorobenzotrifluoride, also known as 2-Amino-5-chlorobenzotrifluoride, is a colorless to orange transparent liquid at room temperature and pressure. It has some alkalinity, is difficult to ..; What is the synthesis route of 2-Amino-5-chlorobenzotrifluoride?2-Amino-5-chlorobenzotrifluoride has attracted the attention of many scholars due to its wide range of applications in the fields of medicine, pesticides, dyes, chemical reagents, electronics, and aer..

13. Realated Product Infomation