[(2-chloroethoxy)(phenyl)methyl]benzene

• ChemBase ID: 164285
• Molecular Formular: C15H15ClO
• Molecular Mass: 246.732
• Monoisotopic Mass: 246.08114278
• SMILES: c1cccc(c1)C(c1ccccc1)OCCCl
• Canonical SMILES: ClCCOC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H15ClO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2
• InChIKey: ZNVASENTCOLNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloroethoxy)(phenyl)methyl]benzene
• IUPAC Traditional name: 2-chloroethylbenzhydryl ether
• Synonyms: Benzhydryl 2-Chloroethyl Ether; 2-Chloroethyl Diphenylmethyl Ether; 1,1'-[(2-Chloroethoxy)methylene]bis[benzene]; 1,1'-[(2-chloroethoxy)methylene]bis-benzene; rac 2-Chloroethyl Benzhydryl Ether

Database IDs

• CAS Number: 32669-06-0
• PubChem SID: 162258420
• PubChem CID: 141724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2977524
• LogD (pH = 7.4): 4.2977524
• Log P: 4.2977524
• Molar Refractivity: 71.2512 cm^3
• Polarizability: 27.952007 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - C366025

Diphenhydramine intermediate.

REFERENCES

• Zhang, Y., et al.: J. Med. Chem., 43, 4840 (2000)
• Schmitt, K., et al.: J. Neurochem., 107, 928 (2000)