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S-PHENYL THIOACETATE

CAS：934-87-2
MW:152.21352
MF：C8H8OS

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: S-PHENYL THIOACETATE

1.2 Synonyms: EINECS 213-294-2; Ethanethioic acid, S-phenyl ester; MFCD00008752; S-Phenyl ethanethioate;

1.3 CAS No.: 934-87-2

1.4 CID: 13630

1.5 EINECS: 213-294-2

1.6 Molecular Formula: C8H8OS

1.7 Inchi: InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

1.8 InChkey: WBISVCLTLBMTDS-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(=O)SC1=CC=CC=C1

1.10 Isomers Smiles: CC(=O)SC1=CC=CC=C1

2. Properties

2.1 Appearance: Colorless Liquid

2.2 Storage: Ambient temperatures.

2.3 Color/Form: Colorless

3. Use and Manufacturing

3.1 Description

S-PHENYL THIOACETATE is a chemical compound with the CAS number 934-87-2. It appears as a colorless liquid with a faint odor. The molecular formula of S-PHENYL THIOACETATE is C8H8OS. This compound is sparingly soluble in water. Safety information regarding S-PHENYL THIOACETATE is not available.

Applicable Fields

S-PHENYL THIOACETATE is used in the field of organic synthesis. Its purpose in this field involves its ability to act as a reagent in various chemical reactions. The mechanism of action of S-PHENYL THIOACETATE in organic synthesis depends on the specific reaction it is involved in.

Storage

ConditionsStore in a cool and dry place.

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4. Safety and Handling

4.1 Safety: WGK Germany of S-Phenyl thioacetate (CAS NO.934-87-2): 2
RTECS: AJ7559000

4.2 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	3gm/kg (3000mg/kg)		Yakugaku Zasshi. Journal of Pharmacy. Vol. 89, Pg. 1179, 1969.

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5. 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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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Mass

7. Synthesis Route

934-87-2Total: 77 Synthesis Route

591-50-4 238 Suppliers

934-87-2 33 Suppliers

100-68-5 127 Suppliers

934-87-2 33 Suppliers

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8. Precursor and Product

precursor:

4279-77-0

56819-74-0

591-50-4

17414-02-7

56377-57-2

79597-48-1

100-68-5

882-33-7

930-69-8

product:

14859-20-2

98-09-9

26824-02-2

100-53-8

4972-29-6

930-69-8

18245-72-2

78725-90-3

622-38-8

40053-29-0

9. Computed Properties

Molecular Weight：152.21352g/mol
Molecular Formula：C₈H₈OS
Compound Is Canonicalized：True
XLogP3-AA：152.02958605
Monoisotopic Mass：152.02958605
Complexity：116
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：42.4
Heavy Atom Count：：10
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：1
CACTVS Substructure Key Fingerprint：AAADccBwIABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAAAAACACA0AAyAYAAAAiIACBSAAACAAAgCBAIiBgAAIgIICKgERCAIAAggAAoiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==