1-Isocyanato-2-methylbenzene

Basic Information

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CAS Number

614-68-6

Molecular Formula

C8H7NO

Molecular Weight

133.15 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Boiling Point

186°C

Density

1.074 g/mL at 25 °C

Water Solubility

Hydrolyzes in water.

Refractive Index

n20/D 1.535(lit.)

Vapor Pressure

0.7±0.4 mmHg at 25°C

SMILES

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CC1=CC=CC=C1N=C=O

InChI

InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3

InChIKey

VAYMIYBJLRRIFR-UHFFFAOYSA-N

LogP

1.96232

Topological Polar Surface Area

29.43 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

149

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

Moisture Sensitive

Synonyms & References

English

2-toluene isocyanate
EN300-146747
614-68-6
F2190-0555
Isocyanic Acid o-Tolyl Ester
AKOS000170052
o-Tolyl isocyanate, >=99%
InChI=1/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
CHEBI:60099
o-Methylphenyl isocyanate
2-Tolyl isocyanate
2-Methylphenyl isocyanate
ortho-Tolylisocyanate
2-methyl phenyl isocyanate
FT-0612699
Q26840841
o-toluyl isocyanate
FT-0631937
Benzene, 1-isocyanato-2-methyl-
EINECS 210-389-0
o-tolyl-isocyanate
2-methyl phenylisocyanate
Isocyanic acid, o-tolyl ester
1-isocyanato-2-methyl-benzene
o-Toluene isocyanate
o-Tolyl isocyanate
T0320
SCHEMBL93287
o-tolylisocyanate
1-Isocyanato-2-methylbenzene
1-Isocyanato-2-methylbenzene #

MDL Number

MFCD00002009

Customs Code

29299010

FAQ

What regulatory guidelines apply to 1-Isocyanato-2-methylbenzene (CAS: 614-68-6)?

1-Isocyanato-2-methylbenzene (CAS: 614-68-6) is regulated under the Globally Harmonized System (GHS) of Classification and Labelling of Chemicals, which categorizes it as an oxidizing agent and a skin and eye irritant. It is also subject to the European Union's Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) regulation, requiring manufacturers and importers to register the chemical and provide safety data sheets. Additionally, the U.S. Food and Drug Administration (FDA) and Environmental Protection Agency (EPA) may have specific guidelines for its use and disposal.

Are there alternatives to 1-Isocyanato-2-methylbenzene in synthesis?

While 1-Isocyanato-2-methylbenzene (CAS: 614-68-6) is effective for certain reactions, alternatives such as toluene diisocyanate (TDI) or methylene diphenyl diisocyanate (MDI) can be used in some cases. These alternatives have similar functional groups and can serve as reagents in isocyanate-containing reactions, offering similar but potentially different reactivity profiles.

What is the market or research trend for 1-Isocyanato-2-methylbenzene?

Market trends for 1-Isocyanato-2-methylbenzene (CAS: 614-68-6) indicate a steady demand for its use in the production of polyurethane and other polyurea materials. Current research focuses on developing safer and more sustainable production methods and exploring its applications in high-performance coatings and adhesives. Additionally, there is growing interest in the development of less toxic alternatives to reduce environmental impact.

How should waste containing 1-Isocyanato-2-methylbenzene be handled?

Waste containing 1-Isocyanato-2-methylbenzene (CAS: 614-68-6) should be collected in appropriate containers and stored in a well-ventilated area. Incineration is a common method for disposal, as it ensures complete destruction of the compound. For smaller quantities, neutralization followed by solvent extraction can be used to reduce the toxicity before disposal. It is crucial to follow local regulations and guidelines for hazardous waste disposal to prevent environmental contamination and ensure worker safety.