3,5-Dichloro-4-oxo-4H-pyridine-1-acetic acid
Basic information
- CAS
56187-37-2- Standard SMILES
O=C(O)Cn1cc(Cl)c(=O)c(Cl)c1- InChIKey
MFMXEEQESUEMSB-UHFFFAOYSA-N- Molecular formula
- C7H5Cl2NO3
- Average molar mass
- 222.02 g/mol
- Monoisotopic mass
- 220.9646484
Names & identifiers
- Preferred name
- 3,5-Dichloro-4-oxo-4H-pyridine-1-acetic acid
- IUPAC
- 2-(3,5-dichloro-4-oxo-1-pyridinyl)acetic acid
- English name
- 3,5-Dichloro-4-pyridone-N-acetic acid
- Molecular formula
- C7H5Cl2NO3
- Molecular weight
- 222.03
Names & synonyms
1(4H)-Pyridineacetic acid, 3,5-dichloro-4-oxo-2-(3,5-dichloro-4-oxopyridin-1-yl)acetic acid3,5-Dichloro-4-oxo-4H-pyridine-1-acetic acidE7BG3284LEEINECS 260-040-13,5-Dichloro-4-oxo-1(4H)-pyridineacetic acidDTXSID90204732RefChem:91475DTXCID2012722356187-37-23,5-DICHLORO-4-PYRIDONE-1-ACETIC ACID2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetic acid
Show more names
TIMTEC-BB SBB0033433,5-DICHLORO PYRIDONE ACETIC ACID3,5-Dichloro-4-pyridone-N-aceticaci3,5-DICHLOROPYRID-4-ONE-1-ACETIC ACID3,5-Dichloro-4-Pyridine-N-acetic Acid3,5-Dichloro-4-pyridinol-N-acetic acid3,5-dichloro-4-oxo-1-pyridineacetic acid3,5-Dichlor-4-oxo-4H-pyridin-1-essigsure
3,5-Dichloro-4-pyridone-N-acetic acidMFCD021805472-(3,5-dichloro-4-oxohydropyridyl)acetic acidCefazedone Impurity 132-(3,5-dichloro-4-oxo-1-pyridyl)acetic acidUNII-E7BG3284LE3,5-Dichloro-4-oxo-1(4H)-pyridine acetic acidOprea1_122997
Database identifiers
- CAS
56187-37-2- PubChem CID
- 92052
- DTXSID
DTXSID90204732- UNII
- E7BG3284LE
- EC Number
- 260-040-1
- Nikkaji
- J296.602F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Melting point
- 259 · 259-263 °C
- Boiling point
- 364.1 · 364.1±42.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Sparingly), Methanol (Slightly)
- form
- Solid
- pka
- 3.6 · 3.60±0.10(Predicted)
- color
- White to Off-White
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C7H5Cl2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
- InChIKey
- MFMXEEQESUEMSB-UHFFFAOYSA-N
- SMILES
- C1N(CC(O)=O)C=C(Cl)C(=O)C=1Cl
- CAS DataBase Reference
- 56187 · 56187-37-2(CAS DataBase Reference)
- FDA UNII
- 7 BG3284LE · E7BG3284LE
- NIST Chemistry Reference
- 1 · 1(4H)-pyridineacetic acid, 3,5-dichloro-4-oxo-(56187-37-2)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- hs_code
- 29333990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 37/39-26-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3,5-Dichloro-4-pyridone-1-acetic acid is used as an organic chemical synthesis intermediate.
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Compound notes
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