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

3D Mol Similar

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

: Iupac Name：[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate; CAS No.: 23788-74-1; Molecular Weight：286.34402; Modify Date.: 2022-11-05 02:42

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1. Names and Identifiers

: 1.1 Name; (R)-(-)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATE; 1.2 Synonyms; [(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; View all

1.3 CAS No.: 23788-74-1

1.4 CID: 6993835

1.5 Molecular Formula: 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 Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(C)C

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

2. Properties

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

2.1 Melting point: 41-43 °C(lit.)

2.1 Boiling point: 400.1 °C at 760 mmHg

2.1 Refractive index: n20/D 1.506(lit.)

2.1 Flash Point: 195.8 °C

2.1 Precise Quality: 286.08700

2.1 PSA: 70.21000

2.1 logP: 2.93260

2.1 Solubility: Very 微溶 (0.54 g/L) (25 oC),

2.2 Appearance: clear yellow viscous liquid.

2.3 Storage: -20℃

2.4 Chemical Properties: clear yellow to light brown viscous liquid (R)-(-)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATESupplier

2.5 StorageTemp: ?20°C

3. Safety and Handling

3.1 Hazard Codes: Xn; Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-36-37/39

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes: XnXi
Risk Statements: 36/37/38-22
R36/37/38:Irritating to eyes, respiratory system and skin
R22:Harmful if swallowed
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36:Wear suitable protective clothing
S37/39:Wear suitable gloves and eye/face protection
WGK Germany: 3
F: 10-21
F 10: Keep under argon
F 21: Sensitive to humidity

3.2 Specification: 1,3-Dioxolane-4-methanol, 2,2-dimethyl-, 4-methylbenzenesulfonate, (4r)- (CAS NO.23788-74-1) is also called as 1,2-Isopropylidene-sn-glycerol 3-tosylate ; D-alpha,beta-isopropylideneglycerol-gamma-tosylate ; D-(-)-1,2-isopropylideneglycerol 3-(p-toluenesulfonate) ; (R)-1,2-o-isopropylideneglycerol-3-toluenesulfonate ; (R)-(-)-2,2-dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate ; (R)-2,2-dimethyl-1,3-dioxolane-4-methanol-4-methylbenzenesulfonate ; (R)-2,2-dimethyl-1,3-dioxolane-4-methanol toluene-4-sulfonate .

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

View all

5. Synthesis Route

23788-74-1Total: 6 Synthesis Route

1707-77-3 173 Suppliers

23788-74-1 18 Suppliers

Literatures:
Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, , vol. 41, # 3 p. 586 - 592
Yield: null

22323-82-6 136 Suppliers

23788-74-1 18 Suppliers

Literatures:
Tsuda, Yoshisuke; Yoshimoto, Kimihiro; Nishikawa, Terumi Chemical & Pharmaceutical Bulletin, 1981 , vol. 29, # 12 p. 3593 - 3600
Yield: ~86%

15186-48-8 159 Suppliers

23788-74-1 18 Suppliers

Literatures:
Journal of Medicinal Chemistry, , vol. 27, # 9 p. 1142 - 1149
Yield: null

View all

6. Precursor and Product

precursor:

14347-78-5

1707-77-3

22323-82-6

15186-48-8

98-59-9

product :

85820-82-2

506-03-6

82954-65-2

41274-09-3

180959-54-0

72952-75-1

4549-72-8

7. Computational chemical data

Molecular Weight: 286.34402g/mol
Molecular Formula: 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==

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

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