Ammonium Thioacetate
- Iupac Name：azanium ethanethioate
- CAS No.: 59094-65-4
- Molecular Weight：93.14808
- Modify Date.: 2022-11-23 06:08
1. Names and Identifiers
- 1.1 Name
- Ammonium Thioacetate
- 1.2 Synonyms
Acetic acid, thio-, ammonium salt Aceticacid, thio-, ammonium salt Ammonium thioacetate Ammoniumthioacetat CTK5A9430 DTXSID00207835 EINECS 261-600-8 Ethanethioic acid, ammonium salt Thioessigsaures Ammonium
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- 1.3 CAS No.
- 59094-65-4
- 1.4 CID
- 6453756
- 1.5 EINECS(EC#)
- 261-600-8
- 1.6 Molecular Formula
- C2H7NOS (isomer)
- 1.7 Inchi
- InChI=1S/C2H4OS.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
- 1.8 InChIkey
- AIODQALUGWKTRZ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(=O)[S-].[NH4+]
- 1.10 Isomers Smiles
- CC(=O)[S-].[NH4+]
2. Properties
- 2.1 Boiling point
- 130.6°C at 760 mmHg
- 2.1 Flash Point
- 32.8°C
- 2.1 PSA
- 59.11000
- 2.1 logP
- 0.78660
3. 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
4. Computational chemical data
- Molecular Weight: 93.14808g/mol
- Molecular Formula: C2H7NOS
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 93.02483502
- Monoisotopic Mass: 93.02483502
- Complexity: 33
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 19.1
- Heavy Atom Count: 5
- 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: 2
- CACTVS Substructure Key Fingerprint: AAADcYBCIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQQAAAAAACAwAACAAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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