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Home> Hot Product Listed 2   > 2-[(1E,3Z)-3-Chloro-5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)-1,3-pentadienyl]-1,1,...
81-88-9 structure

2-[(1E,3Z)-3-Chloro-5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)-1,3-pentadienyl]-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate

Iupac Name:[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
CAS No.:81-88-9
Molecular Weight:479.017
Molecular Formula:C27H40D6O (isomer)
Names and Identifiers
Synonyms

AKOS000814042 H-BENZ[E]INDOLIUM, 2-[3-CHLORO-5-(1,3-DIHYDRO-1,1,3-TRIMETHYL-2H-BENZ[E]INDOL-2-YLIDENE)-1,3-PENTADIENYL]-1,1,3-TRIMETHYL-, PERCHLORATE MOLPORT-001-639-487 PK 680

Inchi
InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H
InChkey
PYWVYCXTNDRMGF-UHFFFAOYSA-N
Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
Properties
Density
1.474
Melting Point
210-211℃ (dec.)
Flash Point
209.291 °C
HS Code
32041300
Safety and Handling
Risk Statements
R22;R41;R68
Safety Statements
S26;S36/37/39
Transport
25kgs
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:479.017g/mol
  • Molecular Formula:C27H40D6O
  • Compound Is Canonicalized:True
  • Exact Mass:478.202
  • Monoisotopic Mass:478.202
  • Complexity:811
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:52.8A^2
  • Heavy Atom Count:34
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAACAAADAzBmAQyzoMABgCo AyTyTACCCAAlIgAIiAEebNgMJjLEtZuGeSjmwBnI+YeY2POOiAAAAgAYAAAQAAAEADAAAAAAAAAA AA==
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