Enciclopedia Química / Pharmaceutical Intermediates / Organic Intermediate

(R) - (-) - 2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATE

CAS：23788-74-1
MW:286.34402
MF：C13H18O5S

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Nombres y Identificadores
Propiedades
Seguridad
MSDS
Datos químicos computacionales
información real del producto

1. Nombres y Identificadores

1.1 Nombre del producto: (R) - (-) - 2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATE

1.2 Sinónimos: Ácido p-toluenosulfónico [(R) -2,2-dimetil-1,3-dioxolano-4β-il] metil éster; ácido p-toluenosulfónico [R, (-)] - 2,2-dimetil-1,3- dioxolan-4-ilmetil éster; ácido p-toluenosulfónico [R, (-)] - 2,2-dimetil-1,3-dioxolano-4-ilmetil éster; (R) - (-) - 2,2-Dimetil- 4- (hidroximetil) -1,3-dioxolano-p-toluenosulfonato, 97%; D-α, β-isopropilideneglicerol-γ-tosilato; ácido p-toluenosulfónico ((4R) -2,2-dimetil-1,3- dioxolan-4-il) metil éster; Tolueno-4-sulfónico ((R) -2,2-dimetil- [1,3] dioxolan-4-il) metil éster; (R) -2,2-Dimetil- 1,3-dioxolano-4-metanol p-toluenosulfonato> = 99.0% (suma de enantiómeros, GC)

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1.3 CAS No.: 23788-74-1

1.4 CID: 6993835

1.5 Fórmula molecular: C13H18O5S

1.6 Inchi: InChI=1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1

1.7 InchiKey: SRKDUHUULIWXFT-LLVKDONJSA-N

1.8 Canónico SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(C)C

1.9 Isómero SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2COC(O2)(C)C

2. Propiedades

2.1 Punto de fusión: 41-43 ° C (encendido)

2.2 Solubilidad: Very 微溶 (0.54 g/L) (25 oC),

2.3 Almacenamiento: -20 ° C

3. Seguridad

3.1 Códigos de peligro: Xi, Xn

3.2 Frase R: 36 / 37 / 38-22

3.3 Frase S: 26-36-37 / 39

3.4 WGK Alemania: 3

3.5 Seguridad y riesgos

Códigos de peligro	Xi, Xn
Frase R	36 / 37 / 38-22
Frase S	26-36-37 / 39
WGK Alemania	3
F	Rinde de 10 a 21 porciones

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Árbol de objetos

23788-74-1Total: 6 Árbol de objetos

1707-77-3 173 Productores

23788-74-1 18 Productores

22323-82-6 136 Productores

23788-74-1 18 Productores

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6. Precursores y productos

Precursores:

14347-78-5

1707-77-3

22323-82-6

15186-48-8

98-59-9

Productos:

85820-82-2

506-03-6

82954-65-2

41274-09-3

180959-54-0

72952-75-1

4549-72-8

7. Datos químicos computacionales

Molecular Weight：286.34402g/mol
Molecular Formula：C₁₃H₁₈O₅S
Compound Is Canonicalized：True
Exact Mass：1.8
XLogP3-AA：286.08749484
Monoisotopic Mass：286.08749484
Complexity：390
Rotatable Bond Count：4
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：70.2
Heavy Atom Count：：19
Defined Atom Stereocenter Count：1
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwOABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgQAAAAADBSg2AIyCYAABAKAAiBCAHBCAEAgAAAIiBgAAIgZICKAERCiIAAhgAAOiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==