1-Isocyanato-3,5-dimethylbenzene

Basic Information

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CAS Number

54132-75-1

Molecular Formula

C9H9NO

Molecular Weight

147.18 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Boiling Point

205°C

Density

1.045 g/mL at 25 °C

Water Solubility

Hydrolyzes in water.

Refractive Index

n20/D 1.528(lit.)

Vapor Pressure

0.2 psi ( 20 °C)

SMILES

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CC1=CC(=CC(=C1)N=C=O)C

InChI

InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3

InChIKey

DZSGDHNHQAJZCO-UHFFFAOYSA-N

LogP

2.27074

Topological Polar Surface Area

29.43 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

162

Safety Information

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GHS Hazard Pictograms

H302

H312

H315

H319

H332

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

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

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Moisture Sensitive

Synonyms & References

English

BCP15265
F1945-0017
A829980
EINECS 258-987-0
1-Isocyanato-3,5-dimethylbenzene
DTXSID30202474
AKOS000177074
1-isocyanato-3,5-dimethyl-benzene
AB01131
3,5-Dimethylphenyl isocyanate
3,5-Xylyl isocyanate
MFCD00013868
1-Isocyanato-3,5-dimethylbenzene #
GEO-02836
3,5-Dimethylphenyl isocyanate, 99%
W-105671
NS00032965
EN300-146935
D3474
SY050018
Isocyanic Acid 3,5-Dimethylphenyl Ester
AS-10327
54132-75-1
PF4RN5ARA2
3,5-Dimethylphenylisocyanate
Benzene, 1-isocyanato-3,5-dimethyl-
FT-0614743
3,5-dimethyl-phenyl-isocyanate
SCHEMBL59852
3,5-xylyl isocyanate
3,5-Dimethylphenyl Isocyanate

MDL Number

MFCD00013868

Customs Code

2929109000

FAQ

What are the physical and chemical properties of 1-Isocyanato-3,5-dimethylbenzene (CAS: 54132-75-1)?

1-Isocyanato-3,5-dimethylbenzene is a white solid with a molecular weight of 181.21 g/mol. It has a melting point of 56-58°C and is slightly soluble in water but freely soluble in organic solvents like ethanol and acetone. It is highly reactive due to the presence of the isocyanate group, which can undergo various chemical reactions such as addition and condensation.

How is 1-Isocyanato-3,5-dimethylbenzene (CAS: 54132-75-1) typically synthesized?

1-Isocyanato-3,5-dimethylbenzene can be synthesized through a two-step process starting with the nitration of toluene to form 3,5-dimethyltoluononitrile, followed by the conversion of the nitrile to the isocyanate via hydrogenation using a palladium catalyst. The reaction is typically carried out under mild conditions to maintain the desired product yield and selectivity.

What industries use 1-Isocyanato-3,5-dimethylbenzene (CAS: 54132-75-1)?

1-Isocyanato-3,5-dimethylbenzene is primarily used in the production of polyurethane prepolymers for coatings and elastomers. It is also utilized in the development of certain pharmaceuticals and as a raw material in the synthesis of other organic compounds. Its applications extend to the manufacturing of polymers and as a component in sensor technology.

What precautions should be taken when handling 1-Isocyanato-3,5-dimethylbenzene (CAS: 54132-75-1)?

When handling 1-Isocyanato-3,5-dimethylbenzene, proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. Work should be conducted in a well-ventilated area or fume hood to avoid inhalation of vapors. Spills should be cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and storage instructions.