3-Chloro-2,4-pentanedione
Product Information
Molecular Formula
C5H7ClO2
Molecular Weight
134.56
Description
Applications: 3-Chloro-2,4-pentanedione is an useful building block reagent in the preparation of organic compounds of research interest that has been studied as a possible β-diketone for antitumor treatment.Dangerous Goods Info: Not a dangerous good if item is equal to or less than 1g/ml and there is less than 100g/ml in the package.
Synonyms
3-chloropentane-2,4-dione
IUPAC Name
3-chloropentane-2,4-dione
SMILES
CC(=O)C(C(=O)C)Cl
InChI
InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3
InChI Key
VLRGXXKFHVJQOL-UHFFFAOYSA-N
Boiling Point
49-52 °C18 mmHg (lit.)
Melting Point
-15 °C
Flash Point
54 °F
Purity
95 %
Density
1.129 g/mL at 25 °C (lit.)
Appearance
Yellow to pale orange liquid
Storage
2-8 °C
Refractive Index
n20/D 1.483(lit.)
LogP
0.77180
Safety Information
Hazards
[U'H226':
[U'H226'
U'H315':
U'H315'
U'H319':
U'H319'
U'H335']:
U'H335']
[U'H226'
U'H315':
U'H315'
U'H319':
U'H319'
U'H335']:
U'H335']
Precautionary Statement
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word
Warning
Computed Properties
XLogP3
0.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
134.0134572 g/mol
Monoisotopic Mass
134.0134572 g/mol
Topological Polar Surface Area
34.1Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
106
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-113617391-A | Uranium polyacid crystal and preparation method and application thereof | 2021-08-11 |
| WO-2022056447-A1 | Carboxylic acid-containing compounds as modulators of bis-phosphoglycerate mutase for the treatment of sickle cell disease | 2020-09-14 |
| CN-113969119-A | Sealing sheet and adhesive composition layer | 2020-07-22 |
| JP-2022021717-A | Sealing sheet and adhesive composition layer | 2020-07-22 |
| KR-20220012200-A | Encapsulation sheet and adhesive composition layer | 2020-07-22 |
| CN-111777604-A | Synthesis method of 2-aminothiazole pyrimidine serving as CDK2 inhibitor | 2020-07-17 |
| CN-111777604-B | Synthesis method of 2-aminothiazole pyrimidine serving as CDK2 inhibitor | 2020-07-17 |
| WO-2021236893-A1 | Monocarboxylic acid transporter 4 (mct4) modulators and uses thereof | 2020-05-21 |
| WO-2021085370-A1 | Azole derivative and use thereof | 2019-10-31 |
| JP-2021054981-A | Resin composition for sealing | 2019-09-30 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 21793488 | 2011-09-02 | K2CO3-promoted domino reactions: construction of functionalized 2,3-dihydrobenzofurans and clofibrate analogues | The Journal of organic chemistry |
| 21358587 | 2011-02-25 | Synthesis of new visnagen and khellin furochromone pyrimidine derivatives and their anti-inflammatory and analgesic activity | Molecules (Basel, Switzerland) |
| 21189019 | 2011-01-27 | Identifying chelators for metalloprotein inhibitors using a fragment-based approach | Journal of medicinal chemistry |
| 21588713 | 2010-08-21 | Ethyl (Z)-2-chloro-2-(2-phenyl-hydrazin-1-yl-idene)acetate | Acta crystallographica. Section E, Structure reports online |
| 21588714 | 2010-08-21 | Ethyl 2-chloro-[2-(4-chloro-phen-yl)hydrazin-1-yl-idene]acetate | Acta crystallographica. Section E, Structure reports online |
| 18505299 | 2008-07-01 | Synthesis of 5-(thiazol-5-yl)-4,5-dihydroisoxazoles from 3-chloropentane-2,4-dione | Journal of combinatorial chemistry |
| 18321083 | 2008-04-10 | Tautomeric properties and gas-phase structure of 3-chloro-2,4-pentanedione | The journal of physical chemistry. A |
| 17253098 | 2007-04-01 | Time dependence in mixture toxicity with soft electrophiles: 1. Combined effects of selected SN2- and SNAr-reactive agents with a nonpolar narcotic | Archives of environmental contamination and toxicology |
| 16296828 | 2005-11-28 | Electroactive ligands: the first metal complexes of tetrathiafulvenyl-acetylacetonate | Inorganic chemistry |
