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Home> Hot Product Listed 2   > 2-((E)-3-(5,5-Dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclo...
7783-40-6 structure

2-((E)-3-(5,5-Dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene)-1-propenyl)-1,3,3-trimethyl-3H-indolium perchlorate

CAS No.:7783-40-6
Molecular Weight:62.301806
Molecular Formula:C57H38N2 (isomer)
Names and Identifiers
Synonyms

3H-Indolium, 2-[3-[3-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-1,3,3-trimethyl-, perchlorate (9CI)

Inchi
InChI=1/2FH.Mg/h2*1H;/q;;+2/p-2
InChkey
ORUIBWPALBXDOA-UHFFFAOYSA-L
Canonical Smiles
[F-].[F-].[Mg+2]
Properties
Density
1.382
Melting Point
1248℃
Boiling Point
375.2°C at 760 mmHg
Refractive Index
1.365
HS Code
28261900
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Specification

The 2-((E)-3-(5,5-Dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene)-1-propenyl)-1,3,3-trimethyl-3H-indolium perchlorate, with the CAS registry number 68339-63-9, is also known as 3H-Indolium, 2-[3-[3-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-1,3,3-trimethyl-, perchlorate (9CI). This chemical's molecular formula is C36H43ClN2O4 and molecular weight is 603.19. Its systematic name is called 2-[(E,3E)-3-[5,5-dimethyl-3-[(E,3E)-3-(1,3,3-trimethylindolin-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3,3-trimethyl-indol-1-ium perchlorate.

Physical properties of 2-((E)-3-(5,5-Dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene)-1-propenyl)-1,3,3-trimethyl-3H-indolium perchlorate: (1)#H bond acceptors: 6; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 80.52 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1(CC(=CC(=CC=CC2=[N+](c3ccccc3C2(C)C)C)C1)C=CC=C4C(c5ccccc5N4C)(C)C)C.[O-]Cl(=O)(=O)=O
(2)InChI: InChI=1/C36H43N2.ClHO4/c1-34(2)24-26(15-13-21-32-35(3,4)28-17-9-11-19-30(28)37(32)7)23-27(25-34)16-14-22-33-36(5,6)29-18-10-12-20-31(29)38(33)8;2-1(3,4)5/h9-23H,24-25H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey: MVFMJWCTACYXJV-REWHXWOFAE

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 10_100 view >
Registered companies:
Registrant / Supplier details Latest dossier received
REACHLaw Ltd. 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:62.301806g/mol
  • Molecular Formula:C57H38N2
  • Exact Mass:61.981848
  • Monoisotopic Mass:61.981848
  • Complexity:2.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:0
  • Heavy Atom Count:3
  • 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:3
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