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Home> Hot Product Listed 2   > 2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,3,3-trimethyl-3H-indoliu...
80-60-4 structure

2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,3,3-trimethyl-3H-indolium chloride

Iupac Name:2-aminobutanoic acid
CAS No.:80-60-4
Molecular Weight:103.12000
Molecular Formula:C20H15NO3 (isomer)
Names and Identifiers
Synonyms

1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)penta-1,3-dien-1-yl]-3h-indol-1-ium chloride 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-1-yl]indol-1-ium chloride 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindolin-2-ylidene)penta-1,3-dienyl]indol-1-ium chloride 3h-indolium,2-[5-(1,3-dihydro-1,3,3-trimethyl-2h-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-, chloride AN-40558 CTK5A0265 DTXSID80694764

Inchi
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChkey
QWCKQJZIFLGMSD-UHFFFAOYSA-N
Canonical Smiles
CCC(C(=O)O)N
Properties
Density
1.137
Melting Point
291°C (dec.)(lit.)
Vapour
0.135mmHg at 25°C
Refractive Index
1.438
Flash Point
220.3°C
HS Code
29224995
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S22-S24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

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

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:103.12000g/mol
  • Molecular Formula:C20H15NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.5
  • Exact Mass:103.063
  • Monoisotopic Mass:103.063
  • Complexity:72.1
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAI AACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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