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3-Iodobenzotrifluoride structure

3-Iodobenzotrifluoride
  • CAS：401-81-0
  • MW:272.009
  • MF：C7H4F3I
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1. Names and Identifiers
1.1 Name
3-Iodobenzotrifluoride
1.2 Synonyms
1-iodo-3-(trifluoeomethyl)benzene; 1-iodo-3-(trifluoromethyl)-benzen; 1-iodo-3-(trifluoromethyl)benzene; 1-Trifluoromethyl-3-iodobenzene; 3-(Trifluoromethyl)iodobenzene; 3-(Trifluoromethyl)phenyl iodide; 3-Iodo(trifluoromethyl)benzene; 3-Iodo-1-(trifluoromethyl)benzene; 3-Iodobenzotrifluoride; 3-Iodo-α,α,α-trifluorotoluene; 3-Trifluoromethyl-1-iodobenzene; 3-trifluoromethyl-iodobenzene; Benzene, 1-iodo-3- (trifluoromethyl)-; Benzene, 1-iodo-3-(trifluoromethyl)-; EINECS 206-934-7; M-(TRIFLUOROMETHYL)IODOBENZENE; MFCD00001049; M-IODO TRIFLUORO TOLUENE; m-Iodo-alpha,alpha,alpha-trifluorotoluene; m-Iodobenzotrifluoride; NSC 88322; Toluene, alpha,alpha,alpha-trifluoro-m-iodo-; Toluene, α,α,α-trifluoro-m-iodo-; α,α,α-Trifluoro-m-iodotoluene;
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1.3 CAS No.
401-81-0
1.4 CID
67868
1.5 EINECS
206-934-7
1.6 Molecular Formula
C7H4F3I
1.7 Inchi
InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
1.8 InChkey
IGISPMBUGPHLBY-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC(=C1)I)C(F)(F)F
1.10 Isomers Smiles
C1=CC(=CC(=C1)I)C(F)(F)F
2. Properties
2.1 Appearance
Clear slightly yellow liquid
2.2 Storage
Light Sensitive. Ambient temperatures.
2.3 Chemical Properties
CLEAR SLIGHTLY YELLOW LIQUID 3-IodobenzotrifluorideSupplier
2.4 Water Solubility
H2O: Insoluble
3. Use and Manufacturing
3.1 Description
3-Iodobenzotrifluoride (CAS 401-81-0) is a chemical compound that appears as a colorless to light yellow liquid. It has a basic structure consisting of a benzene ring with a trifluoromethyl group and an iodine atom attached. This compound is sparingly soluble in water, but it is soluble in organic solvents such as ethanol and acetone. It has a molecular weight of 281.02 g/mol and a boiling point of 166-168°C.

Applicable Fields
3-Iodobenzotrifluoride is primarily used as an intermediate in the synthesis of pharmaceuticals, agrochemicals, and dyes. It is commonly employed in the production of various organic compounds, including those used in the pharmaceutical industry for drug development. The mechanism of action of 3-Iodobenzotrifluoride in these applications involves its ability to undergo various chemical reactions, such as nucleophilic substitution and aromatic substitution, to introduce the iodine atom into the target molecule.

Storage Conditions
Store in a cool, dry place.
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4. Safety and Handling
4.1 Sensitive
Light Sensitive
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

Storage

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. NMR Spectrum
13C NMR : in CDCl3  
1H NMR : 400 MHz in CDCl3  
IR : liquid film  
Mass  
Mass spectrum (electron ionization)  
7. Synthesis Route
401-81-0Total: 10 Synthesis Route
 
98-08-8
98-08-8 100 Suppliers
 
401-81-0
401-81-0 98 Suppliers
 
98-16-8
98-16-8 214 Suppliers
 
401-81-0
401-81-0 98 Suppliers
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8. Precursor and Product
precursor:
98-08-8
98-08-8
81290-20-2
81290-20-2
591-50-4
591-50-4
1423-26-3
1423-26-3
55642-42-7
55642-42-7
401-78-5
401-78-5
81447-72-5
81447-72-5
98-16-8
98-16-8
139-02-6
139-02-6
product:
74418-15-8
74418-15-8
705-28-2
705-28-2
393-10-2
393-10-2
98-17-9
98-17-9
363-95-1
363-95-1
937-00-8
937-00-8
580-82-5
580-82-5
612-87-3
612-87-3
98-16-8
98-16-8
98-15-7
98-15-7
9. Computed Properties
10.Other Information
Manufacturing Info
Benzene, 1-iodo-3-(trifluoromethyl)-: INACTIVE
11. Toltal 94 Suppliers View more
3-Iodobenzotrifluoride
Dayang Chem (Hangzhou) Co., Ltd.
 1YR   China
Tel: Update Time:2024/06/17
inquire
Inter-Iodine Benzotrifluoride CAS 401-81-0
Hebei Crovell Biotech Co. Ltd
 1YR   China
Tel: Update Time:2024/11/15
inquire
3-Iodobenzotrifluoride manufacture
Hangzhou ZeErRui Chemical Co., Ltd.
 1YR   China
Tel: Update Time:2024/03/12
inquire
3-Iodobenzotrifluoride
SHANDONG BELIEVE CHEMICAL PTE LTD
  China
Tel: Update Time:2024/10/29
inquire
3-Iodobenzotrifluoride
Finetech Industry limited.
  China
Tel: Update Time:2018/11/21
inquire
12. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Use and Manufacturing
4. Safety and Handling
5. Msds
6. NMR Spectrum
7. Synthesis Route
8. Precursor and Product
9. Computational chemical data
10. Other Information
11. Toltal 94 Suppliers
12. Realated Product Infomation
 
 
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