2,4-dichloro-1-[chloro(2H2)methyl]benzene

• ChemBase ID: 167042
• Molecular Formular: C7H5Cl3
• Molecular Mass: 195.4736
• Monoisotopic Mass: 193.9456832
• SMILES: c1c(ccc(c1Cl)CCl)Cl
• Canonical SMILES: ClCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChIKey: IRSVDHPYXFLLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-[chloro(^2H₂)methyl]benzene
• IUPAC Traditional name: 2,4-dichloro-1-[chloro(^2H₂)methyl]benzene
• Synonyms: 2,4-Dichloro-1-(chloromethyl)benzene-d2; α,2,4-Trichloro-toluene-d2; 1-Chloromethyl-2,4-dichlorobenzene-d2; 2,4,α-Trichlorotoluene-d2; NSC 406892-d2; 2,4-Dichlorobenzyl Chloride-d2

Database IDs

• PubChem SID: 162261175
• PubChem CID: 71315964

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7685773
• LogD (pH = 7.4): 3.7685773
• Log P: 3.7685773
• Molar Refractivity: 45.5345 cm^3
• Polarizability: 17.78698 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - D432322

Reagent used in the addition of labelled dichlorobenzene.

REFERENCES

• Marchand, P., et al.: Bioorg. Med. Chem., 17, 6715 (2009)
• Singh, J., et al.: J. Med. Chem., 53, 18 (2009)