1-Isothiocyanatooctane

Basic Information

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CAS Number

4430-45-9

Molecular Formula

C9H17NS

Molecular Weight

171.31 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Hydrocarbons

Basic Physical Properties

Boiling Point

120°C/10mmHg

Water Solubility

It hydrolyzes in water.

Flash Point

155 ºC

Refractive Index

1.49

SMILES

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CCCCCCCCN=C=S

InChI

InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3

InChIKey

YEZHGQZHWKJPCM-UHFFFAOYSA-N

LogP

3.4497000000000027

Topological Polar Surface Area

12.36 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

117

Safety Information

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GHS Hazard Pictograms

H331

H302

H312

H314

H318

H227

Hazard Statement

H331 Toxic if inhaled
Acute toxicity, inhalation

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

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

H318 Causes serious eye damage
Serious eye damage/eye irritation

H227 Combustible liquid
Flammable liquids

Hazard Class

Class 8 Class 8

Sensitiveness

Moisture Sensitive

Synonyms & References

English

?OCTYL ISOTHIOCYANATE
CHEMBL2285740
1-Isothiocyanatooctane
octylisothiocyanate
J-802260
J-650080
MS-20180
UNII-9I83N3TI03
EINECS 224-625-5
4430-45-9
FT-0607995
MFCD00041139
SY048573
1-octyl isothiocyanate
DTXSID10196120
Isothiocyanic Acid n-Octyl Ester
EN300-7692016
SCHEMBL331051
Isothiocyanic acid, octyl ester
n-Octyl isothiocyanate
Octane, 1-isothiocyanato-
AKOS003354787
D91876
n-octylisothiocyanate
TRIMETHYLSILYLMETHYL ISOCYANIDE
Octyl isothiocyanate
1-Isothiocyanatooctane #
octyl isothiocyanate, AldrichCPR
9I83N3TI03
NS00031409
O0464

MDL Number

MFCD00041139

Customs Code

2930909090

FAQ

What are the physical and chemical properties of 1-Isothiocyanatooctane (CAS: 4430-45-9)?

1-Isothiocyanatooctane is a colorless liquid with a molecular weight of approximately 180.23 g/mol. It has a high vapor pressure and low solubility in water but is soluble in organic solvents. Chemically, it is reactive towards nucleophiles and can undergo substitution reactions. It is also known to be unstable at high temperatures and may decompose to form isothiocyanic acid and octane.

How is 1-Isothiocyanatooctane (CAS: 4430-45-9) typically synthesized?

1-Isothiocyanatooctane is synthesized by the reaction of octanoyl chloride with sodium bisulfite. This process involves the formation of a sodium salt intermediate, followed by acidification to form the final product. The reaction is typically carried out in an aqueous-organic solvent mixture, and the yield is around 80-85%. The reaction is highly selective, and the product is isolated by phase separation and purification.

What industries use 1-Isothiocyanatooctane (CAS: 4430-45-9)?

1-Isothiocyanatooctane is primarily used in the pharmaceutical and polymer industries. In pharmaceuticals, it serves as a starting material for the synthesis of various pharmaceutical intermediates. In polymer applications, it acts as a reactive diluent or monomer for the production of speciality polymers with unique properties. It is also used in the development of sensors and semiconductors for their specific functionalities.

What precautions should be taken when handling 1-Isothiocyanatooctane (CAS: 4430-45-9)?

When handling 1-Isothiocyanatooctane, it is imperative to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work should be carried out in a well-ventilated area or a fume hood to minimize exposure to airborne particles. Spills should be managed by using appropriate absorbents and ensuring proper disposal. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.