About 1-chloro-3,5-bis(chloromethyl)benzene
1-chloro-3,5-bis(chloromethyl)benzene (PubChem CID 21444183) has the molecular formula C8H7Cl3
and a molecular weight of 209.50 g/mol. Its IUPAC name is 1-chloro-3,5-bis(chloromethyl)benzene.
Molecular Properties
| Compound Name | 1-chloro-3,5-bis(chloromethyl)benzene |
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| PubChem CID | 21444183 |
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| Molecular Formula | C8H7Cl3 |
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| Molecular Weight | 209.50 g/mol |
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| Exact Mass | 207.96 |
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| IUPAC Name | 1-chloro-3,5-bis(chloromethyl)benzene |
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| SMILES | ClCc1cc(Cl)cc(CCl)c1 |
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| InChI | InChI=1S/C8H7Cl3/c9-4-6-1-7(5-10)3-8(11)2-6/h1-3H,4-5H2 |
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| InChIKey | JSIGRPCHLIJURG-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 209.50 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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-chloro-3,5-bis(chloromethyl)benzene?
The IUPAC name of 1-chloro-3,5-bis(chloromethyl)benzene (CID 21444183) is 1-chloro-3,5-bis(chloromethyl)benzene.
What is the SMILES notation for 1-chloro-3,5-bis(chloromethyl)benzene?
The canonical SMILES for 1-chloro-3,5-bis(chloromethyl)benzene is ClCc1cc(Cl)cc(CCl)c1.
What is the InChIKey of 1-chloro-3,5-bis(chloromethyl)benzene?
The InChIKey is JSIGRPCHLIJURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3/c9-4-6-1-7(5-10)3-8(11)2-6/h1-3H,4-5H2.
What are the key properties of 1-chloro-3,5-bis(chloromethyl)benzene?
1-chloro-3,5-bis(chloromethyl)benzene has a molecular weight of 209.50 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-bis(chloromethyl)benzene is sourced from PubChem (CID 21444183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).