1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene

C8H5Cl5 — CID 21420783

IUPAC1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene
SMILESCc1c(Cl)c(Cl)c(Cl)c(Cl)c1CCl
InChIInChI=1S/C8H5Cl5/c1-3-4(2-9)6(11)8(13)7(12)5(3)10/h2H2,1H3
InChIKeyQICXTGCEPZAKNJ-UHFFFAOYSA-N
MW278.39 g/mol
LogP5.35
Rot. Bonds1

About 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene

1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene (PubChem CID 21420783) has the molecular formula C8H5Cl5 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene.

Molecular Properties

Compound Name1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene
PubChem CID21420783
Molecular FormulaC8H5Cl5
Molecular Weight278.39 g/mol
Exact Mass275.88
IUPAC Name1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene
SMILESCc1c(Cl)c(Cl)c(Cl)c(Cl)c1CCl
InChIInChI=1S/C8H5Cl5/c1-3-4(2-9)6(11)8(13)7(12)5(3)10/h2H2,1H3
InChIKeyQICXTGCEPZAKNJ-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene?
The IUPAC name of 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene (CID 21420783) is 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene.
What is the SMILES notation for 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene?
The canonical SMILES for 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene is Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1CCl.
What is the InChIKey of 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene?
The InChIKey is QICXTGCEPZAKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl5/c1-3-4(2-9)6(11)8(13)7(12)5(3)10/h2H2,1H3.
What are the key properties of 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene?
1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene has a molecular weight of 278.39 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachloro-5-(chloromethyl)-6-methylbenzene is sourced from PubChem (CID 21420783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).