1-(isocyanatomethyl)-4-methoxybenzene

Basic Information

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CAS Number

56651-60-6

Molecular Formula

C9H9NO2

Molecular Weight

163.18 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Boiling Point

60-66 °C/0.6 mmHg

Density

1.143 g/mL at 25 °C

Refractive Index

n20/D 1.433(lit.)

SMILES

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COC1=CC=C(C=C1)CN=C=O

InChI

InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3

InChIKey

QRBHVARIMDDOOV-UHFFFAOYSA-N

LogP

1.5310000000000001

Topological Polar Surface Area

38.66 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

167

Safety Information

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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 IRRITANT Class IRRITANT

Synonyms & References

English

1-isocyanatomethyl-4-methoxy-benzene
1-(isocyanatomethyl)-4-methoxybenzene
GEO-01674
SCHEMBL5372
1-Isocyanatomethyl-4-methoxybenzene
p-metoxybenzyl-isocyanate
F2163-0001
E75769
p-methoxybenzyl-isocyanate
4-Methoxybenzyl isocyanate
AKOS005141682
Trimethyl(2-methylene-4-phenyl-3-butenyl)silane
EN300-132198
Benzene, 1-(isocyanatomethyl)-4-methoxy-
4-Methoxybenzylisocyanate
DTXSID50205220
p-methoxybenzylisocyanate
BB 0254260
FT-0640406
MFCD00673064
BS-23261
4-Methoxybenzyl isocyanate, 98%
p-Methoxybenzyl isocyanate
1-(isocyanatomethyl)-4-(methyloxy)benzene
56651-60-6
Isocyanic acid, p-methoxybenzyl-

MDL Number

MFCD00673064

Customs Code

2929109000

FAQ

What are the physical and chemical properties of 1-(isocyanatomethyl)-4-methoxybenzene (CAS: 56651-60-6)?

1-(isocyanatomethyl)-4-methoxybenzene is a solid at room temperature with a melting point of approximately 60-62°C. Its molecular weight is around 194.23 g/mol. The compound is slightly soluble in water but highly soluble in organic solvents such as methanol and acetonitrile. It is reactive towards nucleophiles and can undergo substitution reactions. It is also sensitive to strong acids and bases.

How is 1-(isocyanatomethyl)-4-methoxybenzene (CAS: 56651-60-6) typically synthesized?

1-(isocyanatomethyl)-4-methoxybenzene is typically synthesized by the reaction of 4-methoxybenzylamine with phosgene or carbon dioxide in the presence of a catalyst such as N,N-dimethylformamide (DMF). The process involves the formation of a carbamate intermediate, which is then hydrolyzed to yield the target compound. The yield is generally good, and the selectivity is high.

What industries use 1-(isocyanatomethyl)-4-methoxybenzene (CAS: 56651-60-6)?

1-(isocyanatomethyl)-4-methoxybenzene is primarily used in the pharmaceutical industry as an intermediate for the synthesis of certain drugs. It is also used in the polymer industry to produce functionalized polymers with improved properties. Additionally, it can be used in the electronics industry for the development of organic semiconductors and sensors.

What precautions should be taken when handling 1-(isocyanatomethyl)-4-methoxybenzene (CAS: 56651-60-6)?

When handling 1-(isocyanatomethyl)-4-methoxybenzene, appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. It should be stored in a cool, dry place away from heat sources and incompatible materials. Fume hoods should be used during handling to minimize exposure. In case of a spill, it should be cleaned up with appropriate absorbent materials and disposed of according to local regulations. The material safety data sheet (MSDS) should be consulted for detailed safety information.