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1,3,5-Triazine, hexahydro-1-nitro- structure
1,3,5-Triazine, hexahydro-1-nitro- structure

1,3,5-Triazine, hexahydro-1-nitro-

Iupac Name:methyl 3,4,5-trimethoxybenzoate
CAS No.:1916-07-0
Molecular Weight:226.22586
1. Names and Identifiers
1.1 Name
1,3,5-Triazine, hexahydro-1-nitro-
1.2 Synonyms

190895-02-4 1-Nitro-1,3,5-triazinane AKOS006379584 CTK0E1560 DTXSID60717667

1.3 CAS No.
1916-07-0
1.4 CID
15956
1.5 Molecular Formula
C11H14O4 (isomer)
1.6 Inchi
InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
1.7 InChkey
KACHFMOHOPLTNX-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C(=O)OC
1.9 Isomers Smiles
COC1=CC(=CC(=C1OC)OC)C(=O)OC
2. Properties
3.1 Density
0.910±0.06 g/cm3(Predicted)
3.2 Melting Point
81-85℃
3.3 Vapour
0.00538mmHg at 25°C
3.4 Refractive Index
1.494
3.5 Flash Point
149.3°C
3. Safety and Handling
4.1 Safety Statements
S24/25
4.2 Transport
25kgs
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:226.22586g/mol
  • Molecular Formula:C11H14O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:226.08412354
  • Monoisotopic Mass:226.08412354
  • Complexity:216
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:54
  • 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
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