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triethoxy-[3-(3-triethoxysilylpropyldisulfanyl)propyl]silane structure
triethoxy-[3-(3-triethoxysilylpropyldisulfanyl)propyl]silane structure

triethoxy-[3-(3-triethoxysilylpropyldisulfanyl)propyl]silane

Iupac Name:methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate
CAS No.:75627-12-2
Molecular Weight:430.548
1. Names and Identifiers
1.1 Name
triethoxy-[3-(3-triethoxysilylpropyldisulfanyl)propyl]silane
1.2 CAS No.
75627-12-2
1.3 CID
3086031
1.4 Molecular Formula
C2H2CL2F2SI (isomer)
1.5 Inchi
InChI=1S/C27H30N2O3/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24/h8-12,14-15,28-29H,6-7,13H2,1-5H3
1.6 InChkey
QRMFKPKHIPCYEO-UHFFFAOYSA-N
1.7 Canonical Smiles
CCNC1=CC2=C(C=C1C)C(=C3CC(=C(C=C3O2)NCC)C)C4=CC=CC=C4C(=O)OC
1.8 Isomers Smiles
CCNC1=CC2=C(C=C1C)C(=C3CC(=C(C=C3O2)NCC)C)C4=CC=CC=C4C(=O)OC
2. 3D Conformer
3. Properties
3.1 Refractive Index
1.622
3.2 Appearance
Yellowish clear liquid
3.3 Solubility
soluble easily in ethyl alcohol, acetone, benzene, toluene and chlorohydrocarbon
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)

H400 Very toxic to aquatic life

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:430.548g/mol
  • Molecular Formula:C2H2CL2F2SI
  • Compound Is Canonicalized:True
  • Exact Mass:430.226
  • Monoisotopic Mass:430.226
  • Complexity:812
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:59.6A^2
  • Heavy Atom Count:32
  • 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: AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQAAAADAzBmAYyzoLABACI AiTSSACCCAAlIgAIiIEObMgMJjLEtZuGOSjm0BnI6YeY2POOqAACAgAaAABQAAQEADQAAAAAAAAA AA==
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