5-Fluoro-6-hydroxypicolinic acid
- Iupac Name：5-fluoro-6-oxo-1H-pyridine-2-carboxylic acid
- CAS No.: 1189757-55-8
- Molecular Weight：157.0992632
- Modify Date.: 2022-11-06 01:39
1. Names and Identifiers
- 1.1 Name
- 5-Fluoro-6-hydroxypicolinic acid
- 1.2 Synonyms
2-Pyridinecarboxylic acid, 5-fluoro-1,6-dihydro-6-oxo- 5-fluoro-6-hydroxypyridine-2-carboxylic acid 5-Fluoro-6-oxo-1,6-dihydropyridine-2-carboxylic acid 5-Fluoro-6-oxo-5,6-dihydropyridine-2-carboxylic Acid
- 1.3 CAS No.
- 1189757-55-8
- 1.4 CID
- 90645621
- 1.5 Molecular Formula
- C6H4FNO3 (isomer)
- 1.6 Inchi
- InChI=1S/C6H4FNO3/c7-3-1-2-4(6(10)11)8-5(3)9/h1-2H,(H,8,9)(H,10,11)
- 1.7 InChIkey
- KHTTWFGNUPHEEZ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=C(C(=O)NC(=C1)C(=O)O)F
- 1.9 Isomers Smiles
- C1=C(C(=O)NC(=C1)C(=O)O)F
2. Properties
- 2.1 PSA
- 70.16000
- 2.1 logP
- 0.21220
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: 157.0992632g/mol
- Molecular Formula: C6H4FNO3
- Compound Is Canonicalized: True
- XLogP3-AA: 0.3
- Exact Mass: 157.01752115
- Monoisotopic Mass: 157.01752115
- Complexity: 280
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 66.4
- 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: AAADcYBiMQAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHwAQCAAACAiBgAAACALAAgCIACXSWACAAAAAAgAACACAAEAKBAAAACAAEAAABACQkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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6. Realated Product Infomation
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