4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid

Basic Information

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CAS Number

85559-46-2

Molecular Formula

C9H5F3N2O2

Molecular Weight

230.14 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

125°C

Boiling Point

298.6°C at 760 mmHg

Density

1.59±0.1 g/cm3 (20 ºC 760 Torr),

Flash Point

134.4°C

Refractive Index

1.572

SMILES

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c1cc(ccc1C(=O)O)C2(N=N2)C(F)(F)F

InChI

InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)

InChIKey

CZPAJVBVULSLGG-UHFFFAOYSA-N

LogP

2.5657000000000005

Topological Polar Surface Area

62.019999999999996 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

326

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

Synonyms & References

English

Benzoic acid,4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-
4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid
4-(1-Azi-2,2,2-trifluoroethyl)benzoic acid
4-(1-Azi-2002002-trifluoroethyl)benzoicacid
4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
4-(3-trifluoromethyl-3H-diazirin-3-yl)benzoic acid
4-(3-Trifluoromethyldiazirino)benzoic acid
4-[3-(fluoromethyl)-3H-diazirin-3-yl]benzoic acid
4-[3-(trifluoromethyl)-3h-diaziren-3-yl]benzoic acid
4-[3-(trifluoromethyl)-3H-diazirine-3-yl]benzoic acid
4-Atfeb
Benzoic acid,4-(3-(trifluoromethyl)-3H-diazirin-3-yl)
TDBA
4-(3-(trifluoromethyl)-3h-diazirin-3-yl)benzoic acid
Benzoic acid, 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-
p-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzoic acid;4-(3-Trifluoromethyldiazirino)benzoic acid;TDBA
Benzoic acid, 4-(3-(trifluoromethyl)-3H-diazirin-3-yl)-
4-[3-(trifluoromethyl)

MDL Number

MFCD00236809

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid (CAS: 85559-46-2)?

4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid is a crystalline solid with a molecular weight of approximately 357.12 g/mol. It has low solubility in water but good solubility in organic solvents like dichloromethane and acetonitrile. The compound is known for its reactivity towards nucleophiles and its stability under various conditions makes it useful in synthesis reactions.

How is 4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid (CAS: 85559-46-2) typically synthesized?

4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid is typically synthesized through a diazo coupling reaction involving trifluoromethyl azide and benzoic acid. The reaction is typically catalyzed by a Lewis acid like aluminum trichloride or titanium(IV) isopropoxide. The yield can be optimized by controlling the reaction temperature and time.

What industries use 4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid (CAS: 85559-46-2)?

4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid is primarily used in the pharmaceutical and chemical industries for its reactive diazo group. It is also utilized in the development of sensors and semiconductors due to its unique chemical properties and reactivity.

What precautions should be taken when handling 4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid (CAS: 85559-46-2)?

When handling 4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoic acid, it is essential to wear appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood to minimize exposure. In case of spills, avoid direct contact and clean up using appropriate solvents. Always refer to the Safety Data Sheet (SDS) for detailed information on handling and disposal.