3-Chloro-2,4-pentanedione

Inquiry

Molecular Formula:

C5H7ClO2

Molecular Weight:

134.56

CAS Number:

1694-29-7

Catalog Number:

1694-29-7

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

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 ℃18 mmHg (lit.)

Melting Point

-15 ℃

Flash Point

54 °F

Purity

95 %

Density

1.129 g/mL at 25 ℃ (lit.)

Appearance

Yellow to pale orange liquid

Storage

2-8 ℃

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']

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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

134.0134572 g/mol

Monoisotopic Mass

134.0134572 g/mol

Topological Polar Surface Area

34.1Å²

Heavy Atom Count

Formal Charge

Complexity

106

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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

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