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227153

3-Chloro-2,4-pentanedione

97%

Synonym(s):

3-Chloroacetylacetone

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About This Item

Linear Formula:
CH3COCHClCOCH3
CAS Number:
1694-29-7
Molecular Weight:
134.56
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24853616
EC Number:
216-902-4
Beilstein/REAXYS Number:
605870
MDL number:
MFCD00009651
Assay:
97%
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Quality Segment

100

assay

97%

refractive index

n20/D 1.483 (lit.)

bp

49-52 °C/18 mmHg (lit.)

density

1.1921 g/mL at 20 °C (lit.)

functional group

chloro, ketone

storage temp.

2-8°C

SMILES string

CC(=O)C(Cl)C(C)=O

InChI

1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3

InChI key

VLRGXXKFHVJQOL-UHFFFAOYSA-N

General description

The tautomeric properties of 3-chloro-2,4-pentanedione were studied using gas electron diffraction (GED) and quantum chemical calculations.

Application

3-Chloro-2,4-pentanedione was used in the synthesis of tetrathiafulvenyl-acetylacetonate (TTFSacacH), precursor of novel redox-active ligands.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

132.8 °F - closed cup

flash_point_c

56 °C - closed cup

ppe

Eyeshields, Gloves, type ABEK (EN14387) respirator filter

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