2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene

C8H5BrCl4 — CID 23333631

IUPAC2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene
SMILESClc1ccc(C(Cl)(Cl)Cl)c(CBr)c1
InChIInChI=1S/C8H5BrCl4/c9-4-5-3-6(10)1-2-7(5)8(11,12)13/h1-3H,4H2
InChIKeyKGCKAYGXDMUBKN-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.06
Rot. Bonds1

About 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene

2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene (PubChem CID 23333631) has the molecular formula C8H5BrCl4 and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene
PubChem CID23333631
Molecular FormulaC8H5BrCl4
Molecular Weight322.84 g/mol
Exact Mass319.83
IUPAC Name2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene
SMILESClc1ccc(C(Cl)(Cl)Cl)c(CBr)c1
InChIInChI=1S/C8H5BrCl4/c9-4-5-3-6(10)1-2-7(5)8(11,12)13/h1-3H,4H2
InChIKeyKGCKAYGXDMUBKN-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.06
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-bromo-2-(bromomethyl)-4-chlorobenzene
CID 11846505
2-(bromomethyl)-4-chlorophenol
CID 67740326
4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene
CID 141150253
4-chloro-2-ethyl-1-(trifluoromethyl)benzene;ethane
CID 144850606
1-bromo-2-(bromomethyl)-4-chlorobenzene;2-(bromomethyl)-4-chloro-1-iodobenzene
CID 160827893
2-benzyl-1-(bromomethyl)-4-chlorobenzene
CID 154112430
2-(bromomethyl)-4-chloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134619443
4-chloro-2-(2-methylpropyl)-1-(trifluoromethyl)benzene
CID 118359594
1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene
CID 89436956
[5-chloro-2-(trifluoromethyl)phenyl]methanol
CID 2778112
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
2-(bromomethyl)-4-chloro-1-[(2,5-dichlorophenyl)methoxy]benzene
CID 65316926

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene?
The IUPAC name of 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene (CID 23333631) is 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene?
The canonical SMILES for 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene is Clc1ccc(C(Cl)(Cl)Cl)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene?
The InChIKey is KGCKAYGXDMUBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl4/c9-4-5-3-6(10)1-2-7(5)8(11,12)13/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene?
2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene has a molecular weight of 322.84 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-1-(trichloromethyl)benzene is sourced from PubChem (CID 23333631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).