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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Organic Intermediate  /  Organic Intermediates
3,5-dimethylhex-1-yn-3-yloxy(trimethyl)silane structure
3,5-dimethylhex-1-yn-3-yloxy(trimethyl)silane structure

3,5-dimethylhex-1-yn-3-yloxy(trimethyl)silane

Iupac Name:6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CAS No.:84057-84-1
Molecular Weight:256.09
1. Names and Identifiers
1.1 Name
3,5-dimethylhex-1-yn-3-yloxy(trimethyl)silane
1.2 CAS No.
84057-84-1
1.3 CID
3878
1.4 Molecular Formula
C23H45N5O12 (isomer)
1.5 Inchi
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
1.6 InChkey
PYZRQGJRPPTADH-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
1.8 Isomers Smiles
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
2. 3D Conformer
3. Properties
3.1 Melting Point
177-181℃
3.2 Vapour
9.4X10-9 mm Hg at 25 deg C (est)
4. Safety and Handling
4.1 Risk Statements
R25
4.2 Safety Statements
45-36-26
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
UN 2811 6
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:256.09g/mol
  • Molecular Formula:C23H45N5O12
  • Compound Is Canonicalized:True
  • Exact Mass:255.008
  • Monoisotopic Mass:255.008
  • Complexity:242
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:90.7A^2
  • Heavy Atom Count:16
  • 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: AAADcYBzgAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIYAAAADAqBHiAxsJZIEACi AyZiZACShC8hFaAdmmAgVpiIaKLBmxGUoABwiAJIyCcQgIAOAAAAIAABAAQAAABAAAIACAAAAAAA AA==
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