Enciclopedia Química / Pharmaceutical Intermediates / Organic Intermediate / Organic Intermediates

4-Fluorobenzotrifluoride

CAS：402-44-8
MW:164.103
MF：C7H4F4

4-Fluorobenzotrifluoride, with the chemical formula C7H4F4 and CAS registry number 402-44-8, is a compound known for its applications in various industries. This colorless liquid, also referred to as 4-Fluorophenyltrifluoromethane, is characterized by its fluorine functional groups. It is commonly used as a solvent, refrigerant, and intermediate in the production of pharmaceuticals, agrochemicals, and other organic compounds. 4-Fluorobenzotrifluoride exhibits low toxicity and high stability, making it suitable for a wide range of applications. It is important to handle this compound with caution, as it may cause irritation to the skin, eyes, and respiratory system. Overall, 4-Fluorobenzotrifluoride plays a significant role in various chemical processes and industries.

Ver m�s+

Email Tweet Share

Nombres y Identificadores
MSDS
NMR El espectro.
Datos químicos computacionales
información real del producto

1. Nombres y Identificadores

1.1 Nombre del producto: 4-Fluorobenzotrifluoride

1.2 Sinónimos: α,α,α,4-Tetrafluorotoluene

1.3 CAS No.: 402-44-8

1.4 CID: 67873

1.5 Número EINECS: 206-944-1

1.6 Fórmula molecular: FC6H4CF3

1.7 Inchi: InChI=1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H

1.8 InchiKey: UNNNAIWPDLRVRN-UHFFFAOYSA-N

1.9 Canónico SMILES: C1=CC(=CC=C1C(F)(F)F)F

1.10 Isómero SMILES: C1=CC(=CC=C1C(F)(F)F)F

2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

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	Danger
Hazard statement(s)	H225 Highly 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

Ver todo

3. NMR El espectro.

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

IR : liquid film

Mass

Mass spectrum (electron ionization)

4. Árbol de objetos

402-44-8Total: 30 Árbol de objetos

98-08-8 100 Productores

402-44-8 158 Productores

401-80-9 142 Productores

392-85-8 149 Productores

402-45-9 180 Productores

402-44-8 158 Productores

Ver todo

5. Precursores y productos

Precursores:

98-08-8

352-32-9

402-42-6

402-54-0

658-75-3

455-13-0

455-14-1

402-45-9

312-75-4

402-43-7

Productos:

146137-92-0

98-08-8

352-32-9

402-42-6

115029-23-7

535-52-4

367-86-2

349-65-5

394-25-2

352535-96-7

6. Datos químicos computacionales

Molecular Weight：164.103g/mol
Molecular Formula：C₇H₄F₄
Compound Is Canonicalized：True
XLogP3-AA：164.02491278
Monoisotopic Mass：164.02491278
Complexity：121
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
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：AAADcYBgAcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQAAAAAADACAGBgwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==