1,3-Dioxolane-4-méthanol, 2,2-diméthyl-, 4- (4-méthylbenzenesulfonate), (4R)- Structure moléculaire

3D Mol Similar

1,3-Dioxolane-4-méthanol, 2,2-diméthyl-, 4- (4-méthylbenzenesulfonate), (4R)-

: Nom de l'IUPAC：[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate; Numéro CAS: 23788-74-1; Masse moléculaire：286.34

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1. nom et identifiant

: 1.1 Nom du produit; 1,3-Dioxolane-4-méthanol, 2,2-diméthyl-, 4- (4-méthylbenzenesulfonate), (4R)-; 1.2 Synonymes; [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate D-(-)-1,2-Isopropylideneglycerol 3-(p-Toluenesulfonate) p-Toluenesulfonic acid ((4R)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester p-Toluenesulfonic acid [R,(-)]-2,2-dimethyl-1,3-dioxolan-4-ylmethyl ester p-Toluenesulfonic acid [R,(-)]-2,2-dimethyl-1,3-dioxolane-4-ylmethyl ester Toluene-4-sulfonic acid ((R)-2,2-dimethyl-[1,3]dioxolan-4-yl)methyl ester; Voir tous

1.3 Numéro CAS: 23788-74-1

1.4 CID: 6993835

1.5 Formule moléculaire: C13H18O5S (isomer)

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

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

2. Propriétés

2.1 Densité: 1.208 g/mL at 25 °C(lit.)

2.2 Point de fusion: 41-43 °C(lit.)

2.3 Point d'ébullition: 400.1 °C at 760 mmHg

2.4 Indice de réfraction: n20/D 1.506(lit.)

2.5 Point d'éclair: 195.8 °C

2.6 PSA: 70.21000

2.7 logP: 2.93260

2.8 Solubilité: Very 微溶 (0.54 g/L) (25 oC),

3. Sécurité et Manipulation

3.1 Marquage des marchandises dangereuses: Xn; Xi

3.2 Code de risque: R36/37/38

3.3 Wgk Allemagne: 3

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

Voir tous

5. Route synthétique

23788-74-1Total: 6 Route synthétique

1707-77-3 173 Fournisseurs

23788-74-1 18 Fournisseurs

Littérature:
Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, , vol. 41, # 3 p. 586 - 592
Quitter l'usine: null

22323-82-6 136 Fournisseurs

23788-74-1 18 Fournisseurs

Littérature:
Tsuda, Yoshisuke; Yoshimoto, Kimihiro; Nishikawa, Terumi Chemical & Pharmaceutical Bulletin, 1981 , vol. 29, # 12 p. 3593 - 3600
Quitter l'usine: ~86%

15186-48-8 159 Fournisseurs

23788-74-1 18 Fournisseurs

Littérature:
Journal of Medicinal Chemistry, , vol. 27, # 9 p. 1142 - 1149
Quitter l'usine: null

Voir tous

6. Précurseurs et produits

Précurseurs:

14347-78-5

1707-77-3

22323-82-6

15186-48-8

98-59-9

Produits :

85820-82-2

506-03-6

82954-65-2

41274-09-3

180959-54-0

72952-75-1

4549-72-8

7. données chimiques calculées

Masse moléculaire: 286.34402g/mol
Formule moléculaire: C₁₃H₁₈O₅S
Compound Is Canonicalized: True
XLogP3-AA: 1.8
Exact Mass: 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==

8. Fournisseurs recommandés

Global16FournisseursVoir tous >>

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(R)-(-)-2,2-Dimethyl-1,3-dioxolane-4-ylmethyl p-toluenesulfonate

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Price: 2 USD/kilogram
Time: 2024/06/17

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[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl4-methylbenzenesulfonate