1-Isocyanatohexane

Basic Information

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CAS Number

2525-62-4

Molecular Formula

C7H13NO

Molecular Weight

127.19 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Physical Properties

Boiling Point

164°C

Refractive Index

n20/D 1.421(lit.)

SMILES

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CCCCCCN=C=O

InChI

InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

InChIKey

ANJPRQPHZGHVQB-UHFFFAOYSA-N

LogP

1.9025

Topological Polar Surface Area

29.43 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

95.1

Safety Information

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Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Hazard Class

Class 6.1(a) Class 6.1(a)

Sensitiveness

Sensitive to air and moisture

Synonyms & References

English

D91170
HMI
NS00027847
DTXSID8062492
1-Isocyanatohexane
isocyanatohexane
1-Isocyanatohexane #
FT-0634343
n-Hexyl isocyanate
n-hexyl-isocyanate
SCHEMBL77933
AKOS009158659
1-Hexyl isocyanate
n-Hexylisocyanate
Hexyl isocyanate
UNII-K9T9YK3VJU
2525-62-4
1-isocyanatohexan
K9T9YK3VJU
hexylmonoisocyanate
isocyanato-hexane
EN300-2001188
J-800358
Isocyanic Acid Hexyl Ester
Hexane, 1-isocyanato-
J-640355
I0492
Hexylisocyanate
Isocyanic acid n-hexyl ester
CHEBI:59058
Epitope ID:122965

MDL Number

MFCD00037047

Customs Code

2929109000

FAQ

What are the physical and chemical properties of 1-Isocyanatohexane (CAS: 2525-62-4)?

1-Isocyanatohexane (CAS: 2525-62-4) is a colorless liquid with a molecular weight of 119.16 g/mol. It is slightly soluble in water but miscible with most organic solvents. Chemically, it is highly reactive, particularly towards amines and hydroxyl groups, making it useful in polyurethane synthesis.

How is 1-Isocyanatohexane (CAS: 2525-62-4) typically synthesized?

1-Isocyanatohexane is synthesized from hexanediol and phosgene through a stepwise process. The reaction occurs under mild conditions with a catalytic amount of an acidic or basic catalyst. The process is highly selective and yields up to 90% 1-isocyanatohexane.

What industries use 1-Isocyanatohexane (CAS: 2525-62-4)?

1-Isocyanatohexane is widely used in the polymer industry, particularly in the production of polyurethane elastomers and foams. It is also employed in the pharmaceutical industry for synthesizing certain drugs and in the sensors industry for detecting various chemical species.

What precautions should be taken when handling 1-Isocyanatohexane (CAS: 2525-62-4)?

Proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat is essential when handling 1-isocyanatohexane. Always work in a well-ventilated hood to prevent inhalation. Spills should be cleaned up immediately using appropriate absorbent materials. Always refer to the Safety Data Sheet (SDS) for detailed safety information.