1,3-dichloro-2-(4-chlorohexyl)benzene

C12H15Cl3 — CID 64506411

IUPAC1,3-dichloro-2-(4-chlorohexyl)benzene
SMILESCCC(Cl)CCCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl3/c1-2-9(13)5-3-6-10-11(14)7-4-8-12(10)15/h4,7-9H,2-3,5-6H2,1H3
InChIKeyAZHCAYKGQLNNLG-UHFFFAOYSA-N
MW265.61 g/mol
LogP5.33
Rot. Bonds5

About 1,3-dichloro-2-(4-chlorohexyl)benzene

1,3-dichloro-2-(4-chlorohexyl)benzene (PubChem CID 64506411) has the molecular formula C12H15Cl3 and a molecular weight of 265.61 g/mol. Its IUPAC name is 1,3-dichloro-2-(4-chlorohexyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(4-chlorohexyl)benzene
PubChem CID64506411
Molecular FormulaC12H15Cl3
Molecular Weight265.61 g/mol
Exact Mass264.02
IUPAC Name1,3-dichloro-2-(4-chlorohexyl)benzene
SMILESCCC(Cl)CCCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl3/c1-2-9(13)5-3-6-10-11(14)7-4-8-12(10)15/h4,7-9H,2-3,5-6H2,1H3
InChIKeyAZHCAYKGQLNNLG-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(4-chlorohexyl)benzene?
The IUPAC name of 1,3-dichloro-2-(4-chlorohexyl)benzene (CID 64506411) is 1,3-dichloro-2-(4-chlorohexyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(4-chlorohexyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(4-chlorohexyl)benzene is CCC(Cl)CCCc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-(4-chlorohexyl)benzene?
The InChIKey is AZHCAYKGQLNNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3/c1-2-9(13)5-3-6-10-11(14)7-4-8-12(10)15/h4,7-9H,2-3,5-6H2,1H3.
What are the key properties of 1,3-dichloro-2-(4-chlorohexyl)benzene?
1,3-dichloro-2-(4-chlorohexyl)benzene has a molecular weight of 265.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(4-chlorohexyl)benzene is sourced from PubChem (CID 64506411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).