1-(chloromethyl)-2,4-bis(trichloromethyl)benzene

C9H5Cl7 — CID 18443835

IUPAC1-(chloromethyl)-2,4-bis(trichloromethyl)benzene
SMILESClCc1ccc(C(Cl)(Cl)Cl)cc1C(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl7/c10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2
InChIKeyPVBUBYAGVYCHLX-UHFFFAOYSA-N
MW361.31 g/mol
LogP6.08
Rot. Bonds1

About 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene

1-(chloromethyl)-2,4-bis(trichloromethyl)benzene (PubChem CID 18443835) has the molecular formula C9H5Cl7 and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,4-bis(trichloromethyl)benzene
PubChem CID18443835
Molecular FormulaC9H5Cl7
Molecular Weight361.31 g/mol
Exact Mass357.82
IUPAC Name1-(chloromethyl)-2,4-bis(trichloromethyl)benzene
SMILESClCc1ccc(C(Cl)(Cl)Cl)cc1C(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl7/c10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2
InChIKeyPVBUBYAGVYCHLX-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 56.08
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-(chloromethyl)-2,4-bis(trichloromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene (CID 18443835) is 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene is ClCc1ccc(C(Cl)(Cl)Cl)cc1C(Cl)(Cl)Cl.
What is the InChIKey of 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene?
The InChIKey is PVBUBYAGVYCHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl7/c10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2.
What are the key properties of 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene?
1-(chloromethyl)-2,4-bis(trichloromethyl)benzene has a molecular weight of 361.31 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,4-bis(trichloromethyl)benzene is sourced from PubChem (CID 18443835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).