Picolinaldehyde, 4-acetyl- (8CI)
- Iupac Name：4-acetylpyridine-2-carbaldehyde
- CAS No.: 20857-19-6
- Molecular Weight：149.149
- Modify Date.: 2022-11-08 21:35
1. Names and Identifiers
- 1.1 Name
- Picolinaldehyde, 4-acetyl- (8CI)
- 1.2 Synonyms
2-Pyridinecarboxaldehyde, 4-acetyl- 4-Acetylpicolinaldehyde Picolinaldehyde, 4-acetyl- (8CI)
- 1.3 CAS No.
- 20857-19-6
- 1.4 CID
- 45083668
- 1.5 Molecular Formula
- C8H7NO2 (isomer)
- 1.6 Inchi
- InChI=1S/C8H7NO2/c1-6(11)7-2-3-9-8(4-7)5-10/h2-5H,1H3
- 1.7 InChIkey
- KYAZRIAUJGHNBG-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(=O)C1=CC(=NC=C1)C=O
- 1.9 Isomers Smiles
- CC(=O)C1=CC(=NC=C1)C=O
2. Properties
- 2.1 PSA
- 47.03000
- 2.1 logP
- 1.09670
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: 149.149g/mol
- Molecular Formula: C8H7NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.3
- Exact Mass: 149.047678466
- Monoisotopic Mass: 149.047678466
- Complexity: 168
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 47
- Heavy Atom Count: 11
- 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: AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAADAzhngY+gJIIEACoA7x3xACCgCA3AiAI2CG4ZNgIIHLAlbGEIQhggADIyYccCgAuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Recommended Suppliers
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- Products:3-Fluoro-isonicotinic acid,Osmium tetroxide,Mafenide Hcl,3-Bromopentane,2-Phenylacetoacetonitrile,OSMIUM
- Tel:86-755-33239182
6. Realated Product Infomation
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