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3-METHYLBENZOTRIFLUORIDE

CAS：401-79-6
MW:160.139
MF：C8H7F3

3-METHYLBENZOTRIFLUORIDE, with the chemical formula C7H7F3 and CAS registry number 401-79-6, is a compound known for its use as a solvent and reagent in various chemical reactions. This colorless liquid, also referred to as Toluene, Trifluoromethyl-, is characterized by its methyl group attached to the benzene ring and three fluorine atoms attached to the carbon atom. It is commonly used in the production of pharmaceuticals, agrochemicals, and specialty chemicals. 3-METHYLBENZOTRIFLUORIDE has been studied for its potential as a precursor in the synthesis of fluorinated compounds and as a building block in organic chemistry. It is an important compound in the field of synthetic chemistry and chemical engineering, contributing to the development of new materials and processes.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 3-METHYLBENZOTRIFLUORIDE

1.2 Synonyms: 1-Methyl-3-(trifluoromethyl)benzene; 1-Methyl-3-trifluoromethylbenzene; 3-(Trifluoromethyl)toluene; Benzene, 1-methyl-3-(trifluoromethyl)-; m-(Trifluoromethyl)toluene; m-Xylene, a,a,a-trifluoro- (8CI); m-Xylene, α,α,α-trifluoro-; α,α,α-Trifluoro-m-xylene;

1.3 CAS No.: 401-79-6

1.4 CID: 136246

1.5 EINECS: 000-000-0

1.6 Molecular Formula: C8H7F3

1.7 Inchi: InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3

1.8 InChkey: VJYXZJGDFJJDGF-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=CC(=CC=C1)C(F)(F)F

1.10 Isomers Smiles: CC1=CC(=CC=C1)C(F)(F)F

2. Properties

2.1 Appearance: Colorless to Almost colorless clear liquid

2.2 Storage: Room temperature.

2.3 StorageTemp: Room temperature.

3. Use and Manufacturing

3.1 Description

3-METHYLBENZOTRIFLUORIDE, with the chemical formula C8H7F3, has the CAS number 401-79-6. It appears as a colorless liquid with a faint, sweet odor. The basic structure of 3-METHYLBENZOTRIFLUORIDE consists of a methyl group attached to a benzene ring, with three fluorine atoms attached to the benzene ring. This compound is sparingly soluble in water. Safety information regarding 3-METHYLBENZOTRIFLUORIDE suggests that it may cause irritation to the skin and eyes upon contact. Ingestion of this chemical may result in illness. It is important to avoid exposure to high temperatures, as 3-METHYLBENZOTRIFLUORIDE may emit toxic fumes. The primary hazard associated with this compound is its potential impact on the environment, and measures should be taken to prevent its spread and contamination of soil and water sources.

Applicable Fields

3-METHYLBENZOTRIFLUORIDE finds its application in various fields, including:

1. Pharmaceutical Industry: It is used as a solvent in the production of pharmaceuticals. The mechanism of action in this context involves its ability to dissolve and facilitate the reaction of different compounds during the synthesis of drugs.

2. Chemical Synthesis: 3-METHYLBENZOTRIFLUORIDE is utilized as a reagent in organic synthesis. Its purpose in this field involves its ability to participate in chemical reactions and introduce specific functional groups into target molecules.

3. Coatings and Adhesives: This chemical is employed in the formulation of coatings and adhesives. Its mechanism of action in this application is based on its ability to enhance the adhesion and durability of the coatings and adhesives, resulting in improved performance and longevity.

Storage

Store in a cool and dry place.

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4. Safety and Handling

4.1 Safety: Safety information of 1-Methyl-3-(trifluoromethyl)benzene (CAS NO.401-79-6):
Hazard Codes Xi,F
Risk Statements
36/37/38 Irritating to eyes, respiratory system and skin
10 Flammable
Safety Statements
26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39 Wear suitable protective clothing, gloves and eye/face protection
16 Keep away from sources of ignition - No smoking
RIDADR UN 1993 3/PG 3
WGK Germany 3
Hazard Note Flammable
HazardClass 3
PackingGroup III

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4.2 Specification: Safety Statements:26-36-36/37/39-16
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
16:Keep away from sources of ignition - No smoking

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

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)	H226 Flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. 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+P235 Store in a well-ventilated place. Keep cool. 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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6. Synthesis Route

401-79-6Total: 29 Synthesis Route

77-78-1 91 Suppliers

98-08-8 100 Suppliers

401-79-6 80 Suppliers

108-44-1 81 Suppliers

401-79-6 80 Suppliers

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7. Precursor and Product

precursor:

705-29-3

115571-61-4

80245-27-8

349-75-7

77-78-1

401-78-5

676-58-4

1736-09-0

108-44-1

98-15-7

product:

92891-23-1

88301-98-8

67169-22-6

402-23-3

87617-23-0

349-75-7

67192-42-1

54978-36-8

96783-80-1

2338-76-3

87617-21-8

8. Computed Properties

Molecular Weight：160.139g/mol
Molecular Formula：C₈H₇F₃
Compound Is Canonicalized：True
XLogP3-AA：160.04998471
Monoisotopic Mass：160.04998471
Complexity：128
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：0
Heavy Atom Count：：11
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：AAADcYBwAYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQAAAAAADACAGBAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==