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40435-14-1

40435-14-1 Structure

40435-14-1 Structure
IdentificationBack Directory
[Name]

(S)-(+)-1-PHENYL-1,2-ETHANEDIOL 2-TOSYLATE
[CAS]

40435-14-1
[Synonyms]

(S)-(+)-1-PHENYLETHANEDIOL 2-TOSYLATE
(S)-(+)-1-PHENYL-1,2-ETHANEDIOL 2-TOSYLATE
(S)-(+)-1-Phenylethane-1,2-diol 2-tosylate
(S)-1-Phenyl-1,2-ethanediol 2-Tosylate,99%e.e.
(S)-(+)-1-Phenyl-1,2-ethanediol 2-tosylate, 98+%
(S)-(+)-2-HYDROXY-2-PHENYLETHYL P-TOLUENESULFONATE
(S)-(+)-2-Hydroxy-2-phenylethyl 4-methylbenzenesulfonate
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1S)-
[Molecular Formula]

C15H16O4S
[MDL Number]

MFCD00013428
[MOL File]

40435-14-1.mol
[Molecular Weight]

292.35
Chemical PropertiesBack Directory
[Melting point ]

74-76 °C(lit.)
[alpha ]

34 º (C=2 IN ETOH)
[Boiling point ]

480.6±40.0 °C(Predicted)
[density ]

1.274±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

Solid
[pka]

12.95±0.20(Predicted)
[color ]

White
[Optical Rotation]

[α]20/D +34°, c = 2 in ethanol
[InChI]

1S/C15H16O4S/c1-12-7-9-14(10-8-12)20(17,18)19-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-/m1/s1
[InChIKey]

IOTJIFRGXYQHAQ-OAHLLOKOSA-N
[SMILES]

Cc1ccc(cc1)S(=O)(=O)OC[C@@H](O)c2ccccc2
Safety DataBack Directory
[Safety Statements ]

24/25
[WGK Germany ]

3
[HS Code ]

29062990
[Storage Class]

11 - Combustible Solids
Hazard InformationBack Directory
[Chemical Properties]

White powder
[Uses]

(S)-(+)-1-Phenylethane-1,2-diol 2-tosylate is an intermediate in the synthesis of (S)-Mirabegron (M364895), which is an impurity of Mirabegron (M364900). Mirabegron is a potent bladder relaxant and reagent for diabetes remedy.
Spectrum DetailBack Directory
[Spectrum Detail]

(S)-(+)-1-PHENYL-1,2-ETHANEDIOL 2-TOSYLATE(40435-14-1)1HNMR
(S)-(+)-1-PHENYL-1,2-ETHANEDIOL 2-TOSYLATE(40435-14-1)IR
(S)-(+)-1-PHENYL-1,2-ETHANEDIOL 2-TOSYLATE(40435-14-1)Raman
(S)-(+)-1-PHENYL-1,2-ETHANEDIOL 2-TOSYLATE(40435-14-1)FT-IR
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