3-Hydroxy-1-propanesulfonic acid sodium salt Estructura molecular

3D Mol Similar

3-Hydroxy-1-propanesulfonic acid sodium salt

: IUPAC Nombre：sodium;3-hydroxypropane-1-sulfonate; CAS Registry Number: 3542-44-7; Peso molecular：162.14

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1. Nombres y Identificadores

: 1.1 Nombre del producto; 3-Hydroxy-1-propanesulfonic acid sodium salt; 1.2 Sinónimos; 1-HYDROXYPROPANE-3-SULFONIC ACID SODIUM SALT 1-Propanesulfonic acid, 3-hydroxy-, sodium salt (1:1) 1-Propanesulfonic acid,3-hydroxy-, sodium salt (1:1) 3-HYDROXY-1-PROPANESULFONIC ACID, SODIUM SALT 3-hydroxy-1-propanesulfonicacimonosodiumsalt 3-Hydroxypropane-1-sulfonic acid sodium salt Hpsna3-HydroxypropanesulfonicAcid,SodiumSalt Sodium 3-sulfo-1-propanolate; Ver todo

1.3 CAS Registry Number: 3542-44-7

1.4 CID: 23687212

1.5 Número EINECS: 222-584-8

1.6 Fórmula molecular: HO(CH2)3SO3Na (isomer)

1.7 Inchi: InChI=1S/C3H8O4S.Na/c4-2-1-3-8(5,6)7;/h4H,1-3H2,(H,5,6,7);/q;+1/p-1

1.8 InchiKey: CSKVLUWCGPWCQR-UHFFFAOYSA-M

1.9 Canónico SMILES: [Na+].OCCCS([O-])(=O)=O

1.10 Isómero SMILES: C(CO)CS(=O)(=O)[O-].[Na+]

2. Propiedades

2.1 Punto de Derretimiento: 260?°C (dec.)(lit.)

3. Seguridad y Manejo

3.1 Wgk Alemania: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. NMR El espectro.

13C NMR : Predict

1H NMR : Predict

6. Árbol de objetos

3542-44-7Total: 3 Árbol de objetos

1120-71-4 319 Productores

3542-44-7 14 Productores

La documentación.:
Canadian Journal of Chemistry, , vol. 67, p. 2162 - 2172
¡Salgan de la fábrica!: null

1120-71-4 319 Productores

51034-39-0

3542-44-7 14 Productores

La documentación.:
Canadian Journal of Chemistry, , vol. 67, p. 2162 - 2172
¡Salgan de la fábrica!: null

503-30-0 41 Productores

7757-83-7 754 Productores

3542-44-7 14 Productores

La documentación.:
Journal of the American Chemical Society, , vol. 75, p. 1636 - 1641
¡Salgan de la fábrica!: null

7. Precursores y productos

Precursores:

1120-71-4

503-30-0

7757-83-7

Productos :

4720-61-0

1633-82-5

8. Datos químicos computacionales

Peso molecular: 162.13g/mol
Fórmula molecular: C₃H₇NaO₄S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 161.99627416
Monoisotopic Mass: 161.99627416
Complexity: 134
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 85.8
Heavy Atom Count: 9
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: 2
CACTVS Substructure Key Fingerprint: AAADcYBAOCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACkwAKAAAAAAgIAAAAAAHBAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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3-hydroxy-1-propanesulfonic acid, Sodium salt