Cas no 139057-86-6 (4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE)

4-Fluoro-3-(trifluoromethyl)phenyl isocyanate is a reactive aromatic isocyanate used primarily as a versatile intermediate in organic synthesis. Its key advantages include the presence of both fluorine and trifluoromethyl groups, which enhance electrophilicity and stability, making it valuable for introducing fluorinated aromatic moieties into target molecules. The compound is particularly useful in the preparation of pharmaceuticals, agrochemicals, and specialty polymers, where its reactivity with amines and alcohols facilitates the formation of ureas and carbamates. Its fluorinated structure can improve metabolic stability and lipophilicity in derived compounds. Proper handling under inert conditions is recommended due to its moisture sensitivity and potential reactivity.
4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE structure
139057-86-6 structure
Product Name:4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
CAS No:139057-86-6
MF:C8H3F4NO
MW:205.109135866165
MDL:MFCD00673072
CID:91791
PubChem ID:2733383
Update Time:2025-11-01

4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE Chemical and Physical Properties

Names and Identifiers

    • 4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
    • TIMTEC-BB SBB006632
    • 4-FLUOR-3-(TRIFLUORMETHYL)-PHENYLISOCYAN
    • Benzene, 1-fluoro-4-isocyanato-2-(trifluoromethyl)- (9CI)
    • 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
    • 4-Fluoro-3-trifluoromethylphenyl isocyanate
    • BS-21381
    • A807472
    • GEO-01433
    • 4-Fluoro-3-(trifluoromethyl)phenylisocyanate
    • SCHEMBL60206
    • 3-trifluoromethyl4-fluoro-phenylisocyanate
    • 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate, 97%
    • 139057-86-6
    • RACPREGABALIN
    • FT-0643302
    • Benzene, 1-fluoro-4-isocyanato-2-(trifluoromethyl)-
    • W-200112
    • F71543
    • DTXSID00369881
    • MFCD00673072
    • 4-fluoro-3-(trifluoromethyl)phenyl isocynate
    • EN300-271048
    • 4-fluoro-3-trifluoromethyl-phenyl-isocyanate
    • 1-fluoro-4-isocyanato-2-trifluoromethylbenzene
    • AKOS009157467
    • SY066858
    • DB-008398
    • MDL: MFCD00673072
    • Inchi: 1S/C8H3F4NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
    • InChI Key: OPPYFFRLKJUEOS-UHFFFAOYSA-N
    • SMILES: FC1=CC=C(C=C1C(F)(F)F)N=C=O

Computed Properties

  • Exact Mass: 205.01500
  • Monoisotopic Mass: 205.015
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 246
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3.7
  • Topological Polar Surface Area: 29.4A^2

Experimental Properties

  • Color/Form: colorless liquid
  • Density: 1.44?g/mL?at 25?°C(lit.)
  • Melting Point: N/A℃
  • Boiling Point: 48?°C/1?mmHg(lit.)
  • Flash Point: Fahrenheit: 176 ° f < br / > Celsius: 80 ° C < br / >
  • Refractive Index: n20/D 1.461(lit.)
  • Solubility: Almost insoluble (0.053 g/l) (25 o C),
  • PSA: 29.43000
  • LogP: 2.81180
  • Solubility: Not available
  • Vapor Pressure: 0.9±0.3 mmHg at 25°C

4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE Security Information

  • Symbol: GHS07
  • Signal Word:Warning
  • Hazard Statement: H302-H312-H315-H319-H332-H335
  • Warning Statement: P261-P280-P305+P351+P338
  • Hazardous Material transportation number:UN 2922 8/PG 1
  • WGK Germany:3
  • Hazard Category Code: 20/21/22-36/37/38
  • Safety Instruction: S26
  • Hazardous Material Identification: Xn
  • Safety Term:S26-36/37/39
  • Risk Phrases:R20/21/22
  • Storage Condition:storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)

4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE Customs Data

  • HS CODE:2929109000
  • Customs Data:

    China Customs Code:

    2929109000

    Overview:

    2929109000. Other isocyanates. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
F167164-2g
4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
139057-86-6 97%
2g
¥1,684.00 2021-05-24
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
F167164-500mg
4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
139057-86-6 97%
500mg
¥514.90 2023-09-02
XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd.
472220-500MG-A
4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
139057-86-6 97%
500MG
¥589.98 2022-02-24
XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd.
472220-2G-A
4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
139057-86-6 97%
2G
¥1843.12 2022-02-24
TRC
F599993-50mg
4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
139057-86-6
50mg
$ 50.00 2022-06-04
TRC
F599993-100mg
4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
139057-86-6
100mg
$ 70.00 2022-06-04
TRC
F599993-500mg
4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
139057-86-6
500mg
$ 250.00 2022-06-04
Ambeed
A463596-1g
4-Fluoro-3-(trifluoromethyl)phenylisocyanate
139057-86-6 97%
1g
$21.0 2025-03-01
abcr
AB200665-1 g
4-Fluoro-3-(trifluoromethyl)phenyl isocyanate; .
139057-86-6
1 g
€178.00 2023-07-20
abcr
AB200665-5 g
4-Fluoro-3-(trifluoromethyl)phenyl isocyanate; .
139057-86-6
5 g
€450.00 2023-07-20

Additional information on 4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE

4-Fluoro-3-(Trifluoromethyl)phenyl Isocyanate: An Overview of Its Properties and Applications

4-Fluoro-3-(trifluoromethyl)phenyl isocyanate (CAS No. 139057-86-6) is a versatile organic compound that has garnered significant attention in the fields of chemical synthesis, pharmaceutical research, and materials science. This compound is characterized by its unique structure, which includes a fluoro-substituted benzene ring and a trifluoromethyl group, making it an attractive building block for various applications.

The molecular formula of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate is C9H4F4N2O, and its molecular weight is approximately 216.13 g/mol. The presence of the isocyanate functional group (NCO) endows this compound with high reactivity, enabling it to participate in a wide range of chemical reactions, particularly in the formation of urethanes and ureas. These derivatives are crucial in the development of polymers, coatings, and adhesives.

In the context of pharmaceutical research, 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate has been explored for its potential in drug discovery and development. The fluorine and trifluoromethyl groups contribute to the compound's lipophilicity and metabolic stability, which are desirable properties for drug candidates. Recent studies have shown that derivatives of this compound exhibit promising biological activities, including anti-inflammatory, antiviral, and anticancer properties.

A notable example of its application in drug discovery is the synthesis of novel small molecules targeting specific protein-protein interactions (PPIs). PPIs are critical for many cellular processes, and their modulation can lead to therapeutic benefits. Researchers have utilized 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate as a key intermediate in the design of inhibitors that disrupt specific PPIs involved in disease pathways. For instance, a study published in the Journal of Medicinal Chemistry reported the successful synthesis of a series of compounds derived from 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate, which demonstrated potent inhibition of a key enzyme implicated in cancer progression.

Beyond pharmaceutical applications, 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate has also found use in materials science. Its reactivity with various nucleophiles allows for the formation of functionalized polymers with tailored properties. These polymers can be designed to exhibit enhanced mechanical strength, thermal stability, and chemical resistance, making them suitable for advanced applications such as coatings, adhesives, and composites.

In the realm of polymer chemistry, researchers have explored the use of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate in the synthesis of polyurethanes with improved performance characteristics. A study published in Polymer Chemistry highlighted the synthesis of polyurethane elastomers using this compound as a chain extender. The resulting materials exhibited excellent mechanical properties and were found to be highly resistant to environmental degradation.

The versatility of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate extends to its use as a reagent in organic synthesis. Its ability to form stable urethane linkages makes it a valuable tool for constructing complex molecular architectures. In synthetic chemistry, this compound has been employed in the preparation of multifunctional ligands for catalysis and coordination chemistry. A recent publication in Organic Letters described the synthesis of a series of ligands derived from 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate, which were used to develop highly efficient catalysts for asymmetric reactions.

In summary, 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate (CAS No. 139057-86-6) is a multifaceted compound with a wide range of applications across various scientific disciplines. Its unique structural features and high reactivity make it an essential building block for advanced materials and pharmaceuticals. Ongoing research continues to uncover new possibilities for this compound, further solidifying its importance in modern chemistry.

Recommended suppliers
Shanghai Pearlk Chemicals Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Shandong Feiyang Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Shandong Feiyang Chemical Co., Ltd
Xiamen PinR Bio-tech Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Xiamen PinR Bio-tech Co., Ltd.
Shandong Jing Kun Chemical Co.,Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Shandong Jing Kun Chemical Co.,Ltd.
TAIXING JOXIN BIO-TEC CO.,LTD.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
TAIXING JOXIN BIO-TEC CO.,LTD.