1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea

Basic Information

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CAS Number

830346-46-8

Molecular Formula

C9H8F4N2O

Molecular Weight

236.17 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

268.828°C at 760 mmHg

SMILES

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O=C(N)NCC1=C(C(F)(F)F)C=CC=C1F

InChI

InChI=1S/C9H8F4N2O/c10-7-3-1-2-6(9(11,12)13)5(7)4-15-8(14)16/h1-3H,4H2,(H3,14,15,16)

InChIKey

NLKRQVSNIXWLBR-UHFFFAOYSA-N

LogP

2.0128

Topological Polar Surface Area

55.120000000000005 Å²

Hydrogen Bond Donor/Acceptor

3 / 3

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

1-(2-Fluoro-6-(trifluoromethyl)benzyl)urea
(2-Fluoro-6-trifluoromethyl-benzyl)-urea
[2-fluoro-6-(trifluoromethyl)phenyl]methylurea
1-(2-FLUORO-6-(TRIFLOROMETHYL)BENZYL)UREA
Urea,N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-
I01-7827

MDL Number

MFCD12546644

FAQ

What are the physical and chemical properties of 1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea (CAS: 830346-46-8)?

1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea (CAS: 830346-46-8) is a crystalline compound with a molecular weight of approximately 323.11 g/mol. It has a low solubility in water and is moderately soluble in organic solvents like dichloromethane and acetonitrile. The compound is relatively stable under normal laboratory conditions but may react with strong bases. It is important to handle this compound in a fume hood with appropriate personal protective equipment (PPE) to minimize exposure.

How is 1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea (CAS: 830346-46-8) typically synthesized?

1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea (CAS: 830346-46-8) is synthesized through a multi-step process involving the reaction of 2-fluoro-6-(trifluoromethyl)benzylamine with isocyanate. Commonly, this involves using diisocyanates as the reagent, with a high degree of selectivity and good yield. The reaction typically requires controlled conditions, and careful handling of the starting materials is essential to achieve the desired product.

What industries use 1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea (CAS: 830346-46-8)?

1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea (CAS: 830346-46-8) is used in the pharmaceutical industry for its potential as a drug intermediate. It may also be used in materials science, specifically in the development of sensors and semiconductors, due to its unique chemical structure. Additionally, it has applications in the polymer industry for its chemical stability and functional groups.

What precautions should be taken when handling 1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea (CAS: 830346-46-8)?

When handling 1-[2-Fluoro-6-(trifluoromethyl)benzyl]urea (CAS: 830346-46-8), it is crucial to wear appropriate PPE, including gloves, goggles, and a lab coat. The compound should be stored in a cool, dry area away from direct sunlight. Fume hoods should be used during handling to minimize inhalation risks. In the event of a spill, follow the safety data sheet (SDS) guidelines for proper cleanup and disposal. Always ensure to read and follow the latest SDS for specific safety instructions.