About 4-chloro-1,2-bis(chloromethyl)benzene
4-chloro-1,2-bis(chloromethyl)benzene (PubChem CID 524307) has the molecular formula C8H7Cl3
and a molecular weight of 209.50 g/mol. Its IUPAC name is 4-chloro-1,2-bis(chloromethyl)benzene.
Molecular Properties
| Compound Name | 4-chloro-1,2-bis(chloromethyl)benzene |
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| PubChem CID | 524307 |
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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 | 4-chloro-1,2-bis(chloromethyl)benzene |
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| SMILES | ClCc1ccc(Cl)cc1CCl |
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| InChI | InChI=1S/C8H7Cl3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,4-5H2 |
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| InChIKey | SBXAWQQSJQEERL-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 |
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| 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 4-chloro-1,2-bis(chloromethyl)benzene?
The IUPAC name of 4-chloro-1,2-bis(chloromethyl)benzene (CID 524307) is 4-chloro-1,2-bis(chloromethyl)benzene.
What is the SMILES notation for 4-chloro-1,2-bis(chloromethyl)benzene?
The canonical SMILES for 4-chloro-1,2-bis(chloromethyl)benzene is ClCc1ccc(Cl)cc1CCl.
What is the InChIKey of 4-chloro-1,2-bis(chloromethyl)benzene?
The InChIKey is SBXAWQQSJQEERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,4-5H2.
What are the key properties of 4-chloro-1,2-bis(chloromethyl)benzene?
4-chloro-1,2-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 4-chloro-1,2-bis(chloromethyl)benzene is sourced from PubChem (CID 524307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).