1,4-dibromo-2,5-bis(2-chloroethoxy)benzene

• ChemBase ID: 162241
• Molecular Formular: C10H10Br2Cl2O2
• Molecular Mass: 392.8992
• Monoisotopic Mass: 389.84245892
• SMILES: c1(c(cc(c(c1)OCCCl)Br)OCCCl)Br
• Canonical SMILES: ClCCOc1cc(Br)c(cc1Br)OCCCl
• InChI: InChI=1S/C10H10Br2Cl2O2/c11-7-6-10(16-4-2-14)8(12)5-9(7)15-3-1-13/h5-6H,1-4H2
• InChIKey: IGJLUNFUSYBNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2,5-bis(2-chloroethoxy)benzene
• IUPAC Traditional name: 1,4-dibromo-2,5-bis(2-chloroethoxy)benzene
• Synonyms: 1,4-Dibromo-2,5-bis(2-chloroethoxy)benzene; 1,4-Bis(2-chloroethoxy)-2,5-dibromobenzene

Database IDs

• CAS Number: 178557-12-5
• PubChem SID: 162256376
• PubChem CID: 5207322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5243883
• LogD (pH = 7.4): 4.5243883
• Log P: 4.5243883
• Molar Refractivity: 72.9166 cm^3
• Polarizability: 28.79181 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B418675

Reagent used in the preparation of potent 5-HT2 receptor agonists.

REFERENCES

• Chambers, J., et al.: J. Med. Chem., 44, 1003 (2001)