1-Isocyanato-4-(trifluoromethyl)benzene

Basic Information

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CAS Number

1548-13-6

Molecular Formula

C8H4F3NO

Molecular Weight

187.12 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

Melting Point

58.5°C

Boiling Point

59°C/10mmHg

Water Solubility

It hydrolyzes in water.

Flash Point

69 ºC

Refractive Index

1.474

SMILES

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C1=CC(=CC=C1C(F)(F)F)N=C=O

InChI

InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H

InChIKey

QZTWVDCKDWZCLV-UHFFFAOYSA-N

LogP

2.6727000000000007

Topological Polar Surface Area

29.43 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

212

Safety Information

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GHS Hazard Pictograms

H302

H312

H315

H319

H332

H334

H335

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory

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

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Lachrymatory

Synonyms & References

English

4-trifluoromethyl phenyl isocyanate
PS-10278
1-isocyanato-4-trifluoromethylbenzene
FT-0618813
para-Trifluoromethylphenyl isocyanate
4-Trifluoromethylphenyl isocyanate
4-(Trifluoromethyl)phenyl isocyanate, 99%
W-200137
Trifluoromethylphenyl isocyanate
AB00188
1-isocyanato-4-trifluoromethyl-benzene
Benzene, 1-isocyanato-4-(trifluoromethyl)-
MFCD00002028
4-trifloromethylphenylisocyanate
A21660
p-trifluoromethyl-phenyl isocyanate
alpha,alpha,alpha-Trifluoro-p-tolyl isocyanate
4-(Trifluoromethyl)phenyl isocyanate
4-(Trifluoromethyl)penyl isocyanate
AKOS000183345
NS00048956
.alpha.,.alpha.,.alpha.-Trifluoro-p-tolyl isocyanate
GEO-02386
SCHEMBL160983
?,?,?-Trifluoro-p-tolyl isocyanate;p-Trifluoromethylphenylisocyanate
1548-13-6
p-Trifluoromethylphenylisocyanate
alpha,alpha,alpha-trifluoro-p-tolylisocyanate
EN300-53738
Isocyanic Acid 4-(Trifluoromethyl)phenyl Ester
1-isocyanato-4-(trifluoromethyl)benzene

MDL Number

MFCD00002028

Customs Code

2929109000

FAQ

What are the physical and chemical properties of 1-Isocyanato-4-(trifluoromethyl)benzene (CAS: 1548-13-6)?

1-Isocyanato-4-(trifluoromethyl)benzene (CAS: 1548-13-6) is a solid with a crystalline form. Its molecular weight is approximately 224.09 g/mol. It has low solubility in water but is soluble in organic solvents like dichloromethane and acetone. It is mildly reactive, particularly with primary amines to form isocyanurates. It is a colorless solid with a melting point of 50-52°C.

How is 1-Isocyanato-4-(trifluoromethyl)benzene (CAS: 1548-13-6) typically synthesized?

1-Isocyanato-4-(trifluoromethyl)benzene (CAS: 1548-13-6) is typically synthesized by reacting trifluoromethylbenzoyl chloride with ammonia in the presence of a catalyst such as dimethylformamide (DMF) and potassium carbonate. The process involves a nucleophilic substitution reaction, yielding a high yield with good selectivity.

What industries use 1-Isocyanato-4-(trifluoromethyl)benzene (CAS: 1548-13-6)?

1-Isocyanato-4-(trifluoromethyl)benzene (CAS: 1548-13-6) is used in the pharmaceutical industry for the synthesis of certain compounds and in the polymer industry as a monomer. It also finds applications in the development of sensors and semiconductors.

What precautions should be taken when handling 1-Isocyanato-4-(trifluoromethyl)benzene (CAS: 1548-13-6)?

When handling 1-Isocyanato-4-(trifluoromethyl)benzene (CAS: 1548-13-6), it is important to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work in a well-ventilated area or a fume hood. Proper storage in a cool, dry place away from heat sources is recommended. In case of spill, immediately clean up the area and refer to the Material Safety Data Sheet (MSDS) for further guidance.