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Home> Hot Product Listed 1   > 1,3,5-Trithiane,2-methyl-
58-55-9 structure

1,3,5-Trithiane,2-methyl-

Iupac Name:1,3-dimethyl-7H-purine-2,6-dione
CAS No.:58-55-9
Molecular Weight:180.16400
Molecular Formula:C34H36N2O2 (isomer)
Names and Identifiers
Synonyms

2-methyl-1,3,5-trithiane A15409 AC1Q7G1H DTXSID30301951 NSC 147600 nsc147600 s-Trithiane,2-methyl- (8CI)

Inchi
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChkey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2
Properties
Density
g/cm3
Melting Point
271-273°C
Boiling Point
°Cat760mmHg
Refractive Index
1.737
Flash Point
166.8°C
HS Code
2939590000
Safety and Handling
Risk Statements
R22
Safety Statements
S7-S16-S36/37-S45
HazardClass
6.1(b)
PackingGroup
III
Transport
UN 2811 6.1/PG 3
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Siegfried PharmaChemikalien Minden GmbH 2010
OLON Spa 2014
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:180.16400g/mol
  • Molecular Formula:C34H36N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0
  • Exact Mass:180.065
  • Monoisotopic Mass:180.065
  • Complexity:267
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:69.3A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBjsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAACAgBlgQHsBfJkACo AQdxdACAgC2XEKABUYGoVECASAhASCAUAIgIByJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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