Basic information
- Standard SMILES
CC(=O)Cc1ccncc1- InChIKey
ILRVKOYYFFNXDB-UHFFFAOYSA-N- Molecular formula
- C8H9NO
- Average molar mass
- 135.16 g/mol
- Monoisotopic mass
- 135.06841391
Names & identifiers
- Preferred name
- 4-Pyridinylacetone
- IUPAC
- 1-pyridin-4-ylpropan-2-one
- English name
- 4-Pyridyl acetone
- Molecular formula
- C8H9NO
- Molecular weight
- 135.16
Names & synonyms
6304-16-14-pyridylacetone4-Pyridinylacetone1-(4-Pyridyl)acetone4-AcetonylpyridineUNII-R6ONM9F2AUR6ONM9F2AUEINECS 228-605-7NSC-42613DTXSID20212325METHYL 4-PYRIDYLMETHYL KETONE2-PROPANONE, (4-PYRIDYL)-
Show more names
1-(PYRIDIN-4-YL)PROPAN-2-ONE1-(4-Pyridyl)-2-acetone-Pyridyl acetone4-Pyridinolacetone4-pyridinyl acetone
NSC 426132-PROPANONE, 1-(4-PYRIDYL)-RefChem:100454DTXCID20134816ILRVKOYYFFNXDB-UHFFFAOYSA-N(4-Pyridyl)acetone4-Pyridyl acetone1-(4-pyridinyl)-2-propanone
Database identifiers
- CAS
6304-16-1- PubChem CID
- 80552
- DTXSID
DTXSID20212325- UNII
- R6ONM9F2AU
- EC Number
- 228-605-7
- Nikkaji
- J206.884B
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- Melting point
- 13 °C · 13°C
- Boiling point
- 143 °C · 143°C 20mm
- Density
- 1.046 · 1.046±0.06 g/cm3(Predicted)
- refractive index
- 1.5225 · 1.5225
- Flash point
- 143 °C/20mm · 143°C/20mm
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 4.9 · 4.90±0.10(Predicted)
- color
- Light Brown to Brown
- Water Solubility
- Slightly soluble in water.
- BRN
- 110960 · 110960
- InChI
- InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
- InChIKey
- ILRVKOYYFFNXDB-UHFFFAOYSA-N
- SMILES
- C(C1C=CN=CC=1)C(=O)C
- CAS DataBase Reference
- 6304 · 6304-16-1(CAS DataBase Reference)
- FDA UNII
- 6 ONM9F2AU · R6ONM9F2AU
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39-37
- HS Code
- 29337900 · 29337900
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (83.7%)
Safety data
- hs_code
- 29337900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Description1-(4-pyridyl)acetone is a yellow liquid, which is a key intermediate for synthesizing cardiac drug Milrinone.
Uses(4-Pyridyl)acetone is a reactant in the synthesis of Milrinone (M344680), a selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity. Cardiotonic.
Preparation methods
Preparation4-Pyridyl acetone can be prepared by reacting with 4-picoline and phenyllithium and ethyl acetate.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
52 records
Linked notes
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