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8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole methanesulfonate structure
8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole methanesulfonate structure

8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole methanesulfonate

Iupac Name:trizinc;diphosphate
CAS No.:7779-90-0
Molecular Weight:386.11
1. Names and Identifiers
1.1 Name
8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole methanesulfonate
1.2 Synonyms

8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole methanesulfonate

1.3 CAS No.
7779-90-0
1.4 CID
24519
1.5 Molecular Formula
C6H7Cl2N (isomer)
1.6 Inchi
InChI=1S/2H3O4P.3Zn/c2*1-5(2,3)4;;;/h2*(H3,1,2,3,4);;;/q;;3*+2/p-6
1.7 InChkey
LRXTYHSAJDENHV-UHFFFAOYSA-H
1.8 Canonical Smiles
[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Zn+2].[Zn+2].[Zn+2]
1.9 Isomers Smiles
[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Zn+2].[Zn+2].[Zn+2]
2. Properties
3.1 Melting point
900°C
3.1 Refractive index
1.595
3.1 Flash Point
°C
3.1 Precise Quality
381.694275
3.1 PSA
192.12000
3.1 logP
0.76450
3. Safety and Handling
4.1 Symbol
GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
50/53
4.1 Safety Statements
60-61
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H410
4.1 RIDADR
UN 3077 9/PG 3
4.1 Caution Statement
P273-P501
4.1 WGK Germany
2
4.1 RTECS
TD0590000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:386.11g/mol
  • Molecular Formula:C6H7Cl2N
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:383.69116
  • Monoisotopic Mass:381.69427
  • Complexity:36.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:173
  • 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:5
6. Question & Answer
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