3-Chloro-2,4-pentanedione - CAS 1694-29-7

Name: 3-Chloro-2,4-pentanedione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	3-chloropentane-2,4-dione
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.
Molecular Weight:	134.56
Molecular Formula:	C5H7ClO2
Canonical 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
MDL:	MFCD00009651
LogP:	0.77180
Refractive Index:	n20/D 1.483(lit.)

GHS Hazard Statement:	H226 (97.5%): Flammable liquid and vapor [Warning Flammable liquids]
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

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CN-111777604-A	Synthesis method of 2-aminothiazole pyrimidine serving as CDK2 inhibitor	20200717
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PMID	Publication Date	Title	Journal
21793488	20110902	K2CO3-promoted domino reactions: construction of functionalized 2,3-dihydrobenzofurans and clofibrate analogues	The Journal of organic chemistry
21358587	20110225	Synthesis of new visnagen and khellin furochromone pyrimidine derivatives and their anti-inflammatory and analgesic activity	Molecules (Basel, Switzerland)
21189019	20110127	Identifying chelators for metalloprotein inhibitors using a fragment-based approach	Journal of medicinal chemistry
21588713	20100821	Ethyl (Z)-2-chloro-2-(2-phenyl-hydrazin-1-yl-idene)acetate	Acta crystallographica. Section E, Structure reports online
21588714	20100821	Ethyl 2-chloro-[2-(4-chloro-phen-yl)hydrazin-1-yl-idene]acetate	Acta crystallographica. Section E, Structure reports online

Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	134.0134572
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	134.0134572
Rotatable Bond Count:	2
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5