3-Bromo-6-hydroxy-2-pyridinecarboxylic acid
- Iupac Name：3-bromo-6-oxo-1H-pyridine-2-carboxylic acid
- CAS No.: 1214332-33-8
- Molecular Weight：218
- Modify Date.: 2022-11-23 20:39
1. Names and Identifiers
- 1.1 Name
- 3-Bromo-6-hydroxy-2-pyridinecarboxylic acid
- 1.2 Synonyms
2-Pyridinecarboxylic acid, 3-bromo-1,6-dihydro-6-oxo- 3-Bromo-1,6-dihydro-6-oxo-2-pyridinecarboxylic acid 3-BroMo-6-hydroxypicolinic acid
- 1.3 CAS No.
- 1214332-33-8
- 1.4 CID
- 70701029
- 1.5 Molecular Formula
- C6H4BrNO3 (isomer)
- 1.6 Inchi
- InChI=1S/C6H4BrNO3/c7-3-1-2-4(9)8-5(3)6(10)11/h1-2H,(H,8,9)(H,10,11)
- 1.7 InChIkey
- QWHCFOZKEOSNCO-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC(=O)NC(=C1Br)C(=O)O
- 1.9 Isomers Smiles
- C1=CC(=O)NC(=C1Br)C(=O)O
2. Properties
- 2.1 Density
- 2.0±0.1 g/cm3
- 2.1 Boiling point
- 482.9±45.0 °C at 760 mmHg
- 2.1 Refractive index
- 1.666
- 2.1 Flash Point
- 245.8±28.7 °C
- 2.1 PSA
- 70.42000
- 2.1 logP
- -0.38
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: 218g/mol
- Molecular Formula: C6H4BrNO3
- Compound Is Canonicalized: True
- XLogP3-AA: 0.4
- Exact Mass: 216.93746
- Monoisotopic Mass: 216.93746
- Complexity: 280
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- 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: AAADcYBiMAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgBQCAABiAiBgAAACALAAgCIACXSWACAAAAAAAAICACAAEAKBAAAACAAEAAAFACQkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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