5-(trifluoromethyl)pyrazine-2-carbaldehyde
- Iupac Name：5-(trifluoromethyl)pyrazine-2-carbaldehyde
- CAS No.: 1196151-36-6
- Molecular Weight：176.0960296
- Modify Date.: 2022-11-10 01:50
1. Names and Identifiers
- 1.1 Name
- 5-(trifluoromethyl)pyrazine-2-carbaldehyde
- 1.2 Synonyms
2-Pyrazinecarboxaldehyde, 5-(trifluoromethyl)-Reaxys ID: 20269686
- 1.3 CAS No.
- 1196151-36-6
- 1.4 CID
- 21698302
- 1.5 Molecular Formula
- C6H3F3N2O (isomer)
- 1.6 Inchi
- InChI=1S/C6H3F3N2O/c7-6(8,9)5-2-10-4(3-12)1-11-5/h1-3H
- 1.7 InChIkey
- AIMGDDYGZCDYNK-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=C(N=CC(=N1)C(F)(F)F)C=O
- 1.9 Isomers Smiles
- C1=C(N=CC(=N1)C(F)(F)F)C=O
2. Properties
- 2.1 PSA
- 42.85000
- 2.1 logP
- 1.30790
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: 176.0960296g/mol
- Molecular Formula: C6H3F3N2O
- Compound Is Canonicalized: True
- XLogP3-AA: 0.5
- Exact Mass: 176.01974721
- Monoisotopic Mass: 176.01974721
- Complexity: 171
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 42.8
- Heavy Atom Count: 12
- 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: AAADcQBjIYAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHwAAAAAACAjhlhYsgBIIEACoARx3xAAAgCQXEiAAUAG4cEAAQEhAASAUAIAAAADAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Recommended Suppliers
6. Realated Product Infomation
![IMIDAZO[1,2-A]PYRAZINE-2-CARBALDEHYDE](https://structimg.guidechem.com/4/52/1574271.png)
![IMIDAZO[1,2-A]PYRAZINE-3-CARBALDEHYDE](https://structimg.guidechem.com/12/12/328511.png)
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