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1,4,7-Trithiacyclononane

1,4,7-Trithiacyclononane structure

CAS No:
6573-11-1
Formula:
C6H12S3
Chemical Name:
1,4,7-Trithiacyclononane
Synonyms:
1,4,7-Trithionane;1,4,7-Trithiacyclononane;9-Thiacrown-3;NSC 650798
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

Description

1,4,7-trithionane is a crown thioether that is cyclononane in which the carbon atoms at positions 1, 4 and 7 are replaced by sulfur atoms. It is a tridentate thioether ligand that is used to synthesise complexes with a wide variety of transition metal ions. It has a role as a chelator. It is a saturated organic heteromonocyclic parent and a crown thioether.

1,4,7-Trithiacyclononane Basic Attributes

Molecular Weight：

180.35

Exact Mass：

180.35

NSC Number：

650798

DSSTox ID：

DTXSID40215934

HScode：

2930909090

Characteristics

PSA：

75.9

XLogP3：

1.68

Density：

1.1±0.1 g/cm3

Melting Point：

78-81 °C(lit.)

Boiling Point：

79-80 °C @ Press: 760 Torr

Flash Point：

149.3±19.4 °C

Refractive Index：

1.574

Safety Information

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:180.4
XLogP3:1.9
Hydrogen Bond Acceptor Count:3
Exact Mass:180.01011390
Monoisotopic Mass:180.01011390
Topological Polar Surface Area:75.9
Heavy Atom Count:9
Complexity:45.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes