5-Chloro-2-oxo-1(2H)-pyridineacetic acid
Basic information
- CAS
56546-37-3- Standard SMILES
O=C(O)Cn1cc(Cl)ccc1=O- InChIKey
DJLIZUVIYDKFBV-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO3
- Average molar mass
- 187.58 g/mol
- Monoisotopic mass
- 187.0036207
Names & identifiers
- Preferred name
- 5-Chloro-2-oxo-1(2H)-pyridineacetic acid
- IUPAC
- 2-(5-chloro-2-oxo-1-pyridinyl)acetic acid
- English name
- 1(2H)-Pyridineacetic acid, 5-chloro-2-oxo-
- Molecular formula
- C7H6ClNO3
- Molecular weight
- 187.58
Names & synonyms
5-chloro-2-oxo-1(2H)-Pyridineacetic acid56546-37-3RefChem:302450SCHEMBL7478784DTXSID801277307DB-219442(5-chloro-2-oxo-1(2H)-pyridinyl)acetic acid(5-Chloro-2-oxopyridin-1(2H)-yl)acetic acidAI-204/317010361(2H)-Pyridineacetic acid, 5-chloro-2-oxo-
Database identifiers
- CAS
56546-37-3- PubChem CID
- 4092767
- DTXSID
DTXSID801277307
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Boiling point
- 403.3 · 403.3±40.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 3.67 · 3.67±0.10(Predicted)
- form
- solid
- InChI
- 1S/C7H6ClNO3/c8-5-1-2-6(10)9(3-5)4-7(11)12/h1-3H,4H2,(H,11,12)
- InChIKey
- DJLIZUVIYDKFBV-UHFFFAOYSA-N
- UNSPSC Code
- 12352101 · 12352101
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319-H400
- Precautionary statements
- 261 · P261-P264-P273-P280-P302+P352-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Eye · Aquatic Acute 1Eye Irrit. 2Skin Sens. 1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H319-H400
- Hazard Classifications
- Aquatic Acute 1Eye Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P273-P280-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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