1-isocyanatobutane

Basic Information

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CAS Number

111-36-4

Molecular Formula

C5H9NO

Molecular Weight

99.13 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Water Treatment Chemicals Coagulants and Flocculants Inorganic Coagulants

Basic Physical Properties

Melting Point

85.5℃

Boiling Point

115°C

Flash Point

17 ºC

Refractive Index

n20/D 1.406(lit.)

Vapor Pressure

10.6 mm Hg ( 20 °C)

SMILES

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CCCCN=C=O

InChI

InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3

InChIKey

HNHVTXYLRVGMHD-UHFFFAOYSA-N

LogP

1.1223

Topological Polar Surface Area

29.43 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

74.1

Safety Information

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GHS Hazard Pictograms

H225

H302

H311

H314

H330

H334

Hazard Statement

H225 Highly Flammable liquid and vapor
Flammable liquids

H302 Harmful if swallowed
Acute toxicity, oral

H311 Toxic in contact with skin
Acute toxicity, dermal

H314 Causes severe skin burns and eye damage
Skin corrosion/irritation

H330 Fatal if inhaled
Acute toxicity, inhalation

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

Moisture Sensitive

Toxicity

LC50 (4hr) in male, female rats (mg/m3): 60, 55 by inhalation (Pauluhn, Eben)

Synonyms & References

English

Isocyanic acid, butyl ester
UN 2485
BIC
111-36-4
FT-0627393
NS00007113
EINECS 203-862-8
AKOS000120793
UNII-XM89T89J3W
Isocyanic acid n-butyl ester
XM89T89J3W
1-Butyl isocyanate
butylisocyanate
1-Butylisocyanate
n-butyl-isocyanate
HSDB 5548
J-519964
DTXSID6026872
DTXCID106872
Butyl isocyanate, n-
N-BUTYL ISOCYANATE
n-butylisocyanate
UN2485
Q15632798
1-Isocyanatobutane
EN300-20857
n-C4H9NCO
Butyl isocyanate
butyl isocynate
CAS-111-36-4
EC 203-862-8

MDL Number

MFCD00002046

Customs Code

2929109000

FAQ

What are the physical and chemical properties of 1-isocyanatobutane (CAS: 111-36-4)?

1-Isocyanatobutane (CAS: 111-36-4) is a colorless liquid with a molecular weight of approximately 101.13 g/mol. It has a density of 0.85 g/cm³ and is slightly soluble in water. It is highly reactive, particularly towards nucleophiles and amines. This compound is used in polymer synthesis and as a precursor in the production of polyurethanes.

How is 1-isocyanatobutane (CAS: 111-36-4) typically synthesized?

1-Isocyanatobutane is typically synthesized via a nitration and deamination process. The nitration of butylamine with nitric acid yields 2-nitrobutylamine, which is then deaminated using a catalytic method with a metal catalyst, such as zinc or iron. This process provides a high yield of the target compound with good selectivity.

What industries use 1-isocyanatobutane (CAS: 111-36-4)?

1-Isocyanatobutane (CAS: 111-36-4) is primarily used in the polymer industry, particularly in the synthesis of polyurethane prepolymers. It also has applications in the pharmaceutical industry for the production of certain active pharmaceutical ingredients and in the sensor industry for the development of gas-sensitive materials.

What precautions should be taken when handling 1-isocyanatobutane (CAS: 111-36-4)?

Proper handling of 1-isocyanatobutane (CAS: 111-36-4) requires the use of personal protective equipment, including gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from heat and sources of ignition. Spills should be handled using appropriate absorbents, and proper waste management procedures should be followed. Always refer to the safety data sheet (SDS) for detailed handling instructions.