1,3,6-Hexanetricarbonitrile

Basic Information

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CAS Number

1772-25-4

Molecular Formula

C9H11N3

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Physical Properties

Boiling Point

200°C/0.2mmHg

Flash Point

185 °F

Refractive Index

n20/D 1.466(lit.)

SMILES

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C(CC#N)CC(CCC#N)C#N

InChI

InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2

InChIKey

LNLFLMCWDHZINJ-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

253

Safety Information

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Hazard Statement

H227 Combustible liquid
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

CHEMBL3183751
DTXSID4041234
SJY3YNQ3SI
NS00025841
HSDB 5855
s12371
1,3,6-TRICYANOHEXANE [HSDB]
BAA77225
NCGC00248239-01
1,3,6-Hexanetricarbonitrile
H1504
MFCD00129792
BS-21827
1,3,6-TRICYANOHEXANE
FT-0690852
SCHEMBL1323168
Tox21_300976
(+/-)-1,3,6-HEXANETRICARBONITRILE, TECH. , 80+%
LNLFLMCWDHZINJ-UHFFFAOYSA-N
NCGC00254878-01
UNII-SJY3YNQ3SI
CS-0198995
hexane-1,3,6-tricarbonitrile
DTXCID2021234
EINECS 217-199-7
4-Cyanosuberonitrile
AKOS022182701
1772-25-4
Q27289244
CAS-1772-25-4
Hexane-1,3,6-tricarbonitrile

MDL Number

MFCD00129792

FAQ

What are the physical and chemical properties of 1,3,6-Hexanetricarbonitrile (CAS: 1772-25-4)?

1,3,6-Hexanetricarbonitrile is a colorless liquid with a molecular weight of approximately 148.22 g/mol. It has a high boiling point of around 266°C and a low melting point of -10°C. This compound is slightly soluble in water but miscible with organic solvents. It is moderately reactive, particularly with nucleophiles and bases.

How is 1,3,6-Hexanetricarbonitrile (CAS: 1772-25-4) typically synthesized?

1,3,6-Hexanetricarbonitrile is typically synthesized via the multi-step reaction of hexa-1,3,6-triyn-1,6-diyne with hydrogen cyanide. The process involves the addition of hydrogen cyanide to the alkyne groups, followed by a series of purification steps to achieve high selectivity and yield.

What industries use 1,3,6-Hexanetricarbonitrile (CAS: 1772-25-4)?

1,3,6-Hexanetricarbonitrile is used in the pharmaceutical industry as a precursor for the synthesis of certain drugs. It also finds applications in the polymer industry for the production of various polymers and in the semiconductor industry as a dopant for certain materials.

What precautions should be taken when handling 1,3,6-Hexanetricarbonitrile (CAS: 1772-25-4)?

When handling 1,3,6-Hexanetricarbonitrile, it is crucial to use appropriate personal protective equipment (PPE) such as gloves and goggles. It should be stored in a cool, dry place away from heat sources. In case of spill, it should be handled using appropriate containment measures and cleanup procedures, with reference to the Material Safety Data Sheet (MSDS) for detailed instructions.