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1-Propanol, 3-azido-, acetate (ester) structure
1-Propanol, 3-azido-, acetate (ester) structure

1-Propanol, 3-azido-, acetate (ester)

Iupac Name:gadolinium(3+);oxygen(2-)
CAS No.:12064-62-9
Molecular Weight:362.5
1. Names and Identifiers
1.1 Name
1-Propanol, 3-azido-, acetate (ester)
1.2 CAS No.
12064-62-9
1.3 CID
159427
1.4 Molecular Formula
H6N4O6PD (isomer)
1.5 Inchi
InChI=1S/2Gd.3O/q2*+3;3*-2
1.6 InChkey
CMIHHWBVHJVIGI-UHFFFAOYSA-N
1.7 Canonical Smiles
[O-2].[O-2].[O-2].[Gd+3].[Gd+3]
2. Properties
2.1 Melting Point
2330 °C(lit.)
3. Safety and Handling
3.1 Risk Statements
36
3.2 Safety Statements
39-26
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:362.5g/mol
  • Molecular Formula:H6N4O6PD
  • Compound Is Canonicalized:True
  • Exact Mass:365.836
  • Monoisotopic Mass:363.833
  • Complexity:0
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:3A^2
  • Heavy Atom Count:5
  • 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:5
  • CACTVS Substructure Key Fingerprint: AAADcQAAMAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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