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1,3-Dichloroacetone

A ketone, C3H4Cl2O, 126.97 g/mol. Boiling point 173.4 °C, melting point 45 °C, as published.

verified record, Organic — ketone, 4 measured properties

Identifiers

Molecular formula
C₃H₄Cl₂O
Molecular weight
126.97 g/mol
Exact mass
125.96392 g/mol
IUPAC name
1,3-dichloropropan-2-one
SMILES
O=C(CCl)CCl
InChI
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
InChIKey
SUNMBRGCANLOEG-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point
343 °F at 760 mmHg (EPA, 1998)measured · CAMEO Chemicals
173.4 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Melting Point
113 °F (EPA, 1998)measured · CAMEO Chemicals
45 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density
1.3826 at 114.8 °F (EPA, 1998) - Denser than water; will sinkmeasured · CAMEO Chemicals
1.3826 at 46 °C/4 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility
> 10% in watermeasured · Hazardous Substances Data Bank (HSDB)
> 10% in ethanolmeasured · Hazardous Substances Data Bank (HSDB)

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
126.97 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
125.9639201 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
1.2calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
17.1 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
46calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
0calculated · reference compound database
H-bond acceptors
1calculated · reference compound database
logP
1.0331calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
17.07 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
0calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
1calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
2calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
26.447 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.6667calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.506calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
6
Total atoms, hydrogen included
10
Rings
0
Aromatic rings
0
Stereocentres
0
Formal charge
0

Functional groups

  • Ketone

    A carbonyl bonded to two carbons.

  • Halide (C–X)

    A halogen atom attached to carbon.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 1,3-Dichloroacetone yet.

Other names for it

The systematic name on this record is 1,3-dichloropropan-2-one.

The sources also call it 1,3-Dichloro-2-propanone, 1,3-Dichloropropanone, sym-Dichloroacetone, 2-Propanone, 1,3-dichloro-, BISCHLOROMETHYL KETONE, Acetone, 1,3-dichloro, alpha,gamma-Dichloroacetone, 1,3-Dichloroacetona, Dichloro-1,3 acetone, DTXSID2021577, UFH8559WS5.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

1,6-Dichlorohexan-2-one

C6H10Cl2O

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as 1,3-Dichloroacetone. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,3-Dichloro-2-(3-chloro-5-fluorophenyl)propan-2-ol

formed as a product

C₉H₈Cl₃FO, 257.519 g/mol.

1,3-Dichloro-2-(3,4-difluorophenyl)propan-2-ol

formed as a product

C₉H₈Cl₂F₂O, 241.064 g/mol.

1,3-Dichloro-2-trifluoromethylpropan-2-ol

formed as a product

C₄H₅Cl₂F₃O, 196.983 g/mol.

1,3-Dichloro-2-(3,5-difluorophenyl)propan-2-ol

formed as a product

C₉H₈Cl₂F₂O, 241.064 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under 0–9

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C3H4Cl2O in a calculation, with every element's contribution shown.

Molarity calculator

Grams of 1,3-Dichloroacetone for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.