3D Mol Similar

SODIUM ACETATE-D3

: CAS No.: 14044-94-1; Molecular Weight：85.052; Modify Date.: 2022-11-25 17:32

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1. Names and Identifiers

: 1.1 Name; SODIUM ACETATE-D3; 1.2 Synonyms; ACETIC ACID-D3 SODIUM SALT ACETIC-D3 ACID, SODIUM SALT degreemin. SODIUM ACETATE-D3

1.3 CAS No.: 14044-94-1

1.4 CID: 16211391

1.5 EINECS(EC#): 254-366-3

1.6 Molecular Formula: C2H3NaO2 (isomer)

1.7 Inchi: InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i1D3;

1.8 InChIkey: VMHLLURERBWHNL-NIIDSAIPSA-M

1.9 Canonical Smiles: [Na+].[2H]C([2H])([2H])C([O-])=O

1.10 Isomers Smiles: [Na+].[2H]C([2H])([2H])C([O-])=O

2. Properties

2.1 Melting point: >300 °C (dec.)(lit.)

2.1 PSA: 40.13000

2.1 logP: -1.24380

3. Safety and Handling

3.1 Safety Statements: S24/25

3.1 WGK Germany: 3

4. Synthesis Route

14044-94-1Total: 4 Synthesis Route

813-56-9 12 Suppliers

14044-94-1 4 Suppliers

Literatures:
Gmelin Handbook: Na: SVol.4, 23, page 1417 - 1419
Yield: null

1186-52-3 41 Suppliers

14044-94-1 4 Suppliers

Literatures:
Lewer, Paul; MacMillan, Jake Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983 , # 7 p. 1417 - 1420
Yield: null

650-51-1 26 Suppliers

7789-20-0 61 Suppliers

14044-94-1 4 Suppliers

Literatures:
Buu-Hoi, N. P.; Dat Xuong, N.; Bac, N. van Bulletin de la Societe Chimique de France, 1963 , p. 2242 - 2245 Full Text Show Details Gmelin Handbook: C: MVol.C4, 6.1.3, page 123 - 125
Yield: null

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5. Precursor and Product

precursor:

650-51-1

127-09-3

1186-52-3

7789-20-0

813-56-9

product :

1112-02-3

1186-52-3

16649-49-3

6. Computational chemical data

Molecular Weight: 85.052g/mol
Molecular Formula: C₂H₃NaO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 85.02190385
Monoisotopic Mass: 85.02190385
Complexity: 34.6
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 40.1
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: 3
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADcQBAMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==