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CID 105446665 structure
CID 105446665 structure

CID 105446665

Iupac Name:zinc;octadecanoate
CAS No.:557-05-1
Molecular Weight:632.33
1. Names and Identifiers
1.1 Name
CID 105446665
1.2 Synonyms

1159830-93-9 6-Methoxy-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid

1.3 CAS No.
557-05-1
1.4 CID
11178
1.5 Molecular Formula
C10H8O4 (isomer)
1.6 Inchi
InChI=1S/2C18H36O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
1.7 InChkey
XOOUIPVCVHRTMJ-UHFFFAOYSA-L
1.8 Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]
1.9 Isomers Smiles
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]
2. 3D Conformer
3. Properties
3.1 Melting Point
128-130 °C(lit.)
3.2 Vapour
0 mm Hg (approx) (NIOSH, 2016)
4. Safety and Handling
4.1 Risk Statements
37
4.2 Safety Statements
22-26-36/37/39-38-24/25
4.3 PackingGroup
Z01
4.4 Transport
无资料?
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

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

6. Computational chemical data
  • Molecular Weight:632.33g/mol
  • Molecular Formula:C10H8O4
  • Compound Is Canonicalized:True
  • Exact Mass:630.457
  • Monoisotopic Mass:630.457
  • Complexity:196
  • Rotatable Bond Count:30
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:80.3A^2
  • Heavy Atom Count:41
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAAAAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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