S-PHENYL THIOACETATE
- Iupac Name：S-phenyl ethanethioate
- CAS No.: 934-87-2
- Molecular Weight：152.21352
- Modify Date.: 2022-11-29 05:53
- Introduction:
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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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(EC#)
- 213-294-2
- 1.6 Molecular Formula
- C8H8OS (isomer)
- 1.7 Inchi
- InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
- 1.8 InChIkey
- 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 Density
- 1.124
- 2.1 Melting point
- 18-19 °C
- 2.1 Boiling point
- 99-100 °C6 mm Hg(lit.)
- 2.1 Refractive index
- 1.57
- 2.1 Flash Point
- 79 oC
- 2.1 Precise Quality
- 152.03000
- 2.1 PSA
- 42.37000
- 2.1 logP
- 2.32520
- 2.1 Appearance
- Colorless Liquid
- 2.2 Storage
- Ambient temperatures.
- 2.3 Color/Form
- Colorless
3. Safety and Handling
- 3.1 RIDADR
- UN 3334
- 3.1 WGK Germany
- 2
- 3.1 RTECS
- AJ7559000
- 3.1 Safety
-
WGK Germany of S-Phenyl thioacetate (CAS NO.934-87-2): 2
RTECS: AJ7559000
- 3.2 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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4. 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
6. Synthesis Route
934-87-2Total: 77 Synthesis Route
7. Other Information
- 7.0 Mesh Entry Terms
- thiophenyl acetate
8. Computational chemical data
- Molecular Weight: 152.21352g/mol
- Molecular Formula: C8H8OS
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 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==
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