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Common name


para-dichlorobenzene

Formula


C6H4Cl2

CAS


106-46-7

IUPAC name


1,4-dichlorobenzene

SMILES


c1cc(ccc1Cl)Cl

INCHI


InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H

Physicochemical Properties

Molecular weight:

147.002

Molar refractivity:

40.388

Num. bonds:

8

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

8

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

8.02

Lipophilicity

ALogP:

2.141

MLogP:

1.9

XLogP:

1.97

Water Solubility

CLogS:

-3.002

Geometric

PPSA-1:

107.782

PNSA-1:

198.291

RPCS:

1.354

RNCS:

22.755

THSA:

306.073

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.181

RNCG:

0.324

Flexibility

Num. Rot. bonds:

0

Frac. of Rot. bonds:

0

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

3

topoDiameter:

5

TopoPSA:

0
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

4.12

QEI:

0.517

Gau:

3.596