1,4-bis(trichloromethyl)benzene

C16H8Cl12 — CID 88520389

IUPAC1,4-bis(trichloromethyl)benzene
SMILESClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1.ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/2C8H4Cl6/c2*9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h2*1-4H
InChIKeyJFYIHMKXJNDZPA-UHFFFAOYSA-N
MW625.68 g/mol
LogP10.68
Rot. Bonds

About 1,4-bis(trichloromethyl)benzene

1,4-bis(trichloromethyl)benzene (PubChem CID 88520389) has the molecular formula C16H8Cl12 and a molecular weight of 625.68 g/mol. Its IUPAC name is 1,4-bis(trichloromethyl)benzene.

Molecular Properties

Compound Name1,4-bis(trichloromethyl)benzene
PubChem CID88520389
Molecular FormulaC16H8Cl12
Molecular Weight625.68 g/mol
Exact Mass619.69
IUPAC Name1,4-bis(trichloromethyl)benzene
SMILESClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1.ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/2C8H4Cl6/c2*9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h2*1-4H
InChIKeyJFYIHMKXJNDZPA-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1,2,2-tetrachloro-2-[4-(trichloromethyl)phenyl]ethyl]-4-(trichloromethyl)benzene
CID 624097
1-[difluoro-[4-(trichloromethyl)phenyl]methyl]-4-(trichloromethyl)benzene
CID 21412930
4-(trichloromethyl)phenol
CID 21200855
1-(trichloromethyl)-4-[4-(trichloromethyl)phenoxy]benzene
CID 14093485
phenyl-bis[4-(trichloromethyl)phenyl]phosphane
CID 56997269
1,2-dichloro-4-(trichloromethyl)benzene
CID 25608
bis[4-(trichloromethyl)phenyl] hydrogen phosphate
CID 87933742
3-amino-1-[4-(trichloromethyl)phenyl]propan-1-ol
CID 82341716
2-amino-4-(trichloromethyl)benzenethiol
CID 22351796
2-fluoro-5-(trichloromethyl)phenol
CID 121291559
1-(chloromethyl)-2,4-bis(trichloromethyl)benzene
CID 18443835
triethoxy-[1-[4-(trichloromethyl)phenyl]ethyl]silane
CID 66845720

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(trichloromethyl)benzene?
The IUPAC name of 1,4-bis(trichloromethyl)benzene (CID 88520389) is 1,4-bis(trichloromethyl)benzene.
What is the SMILES notation for 1,4-bis(trichloromethyl)benzene?
The canonical SMILES for 1,4-bis(trichloromethyl)benzene is ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1.ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1,4-bis(trichloromethyl)benzene?
The InChIKey is JFYIHMKXJNDZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4Cl6/c2*9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h2*1-4H.
What are the key properties of 1,4-bis(trichloromethyl)benzene?
1,4-bis(trichloromethyl)benzene has a molecular weight of 625.68 g/mol, XLogP of 10.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(trichloromethyl)benzene is sourced from PubChem (CID 88520389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).