1,3-dichloro-2-{[(2,6-dichlorophenyl)methoxy]methyl}benzene

• ChemBase ID: 112303
• Molecular Formular: C14H10Cl4O
• Molecular Mass: 336.0406
• Monoisotopic Mass: 333.94857566
• SMILES: Clc1cccc(Cl)c1COCc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1COCc1c(Cl)cccc1Cl)Cl
• InChI: InChI=1S/C14H10Cl4O/c15-11-3-1-4-12(16)9(11)7-19-8-10-13(17)5-2-6-14(10)18/h1-6H,7-8H2
• InChIKey: ITFCEERPJPLHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-{[(2,6-dichlorophenyl)methoxy]methyl}benzene
• IUPAC Traditional name: 1,3-dichloro-2-{[(2,6-dichlorophenyl)methoxy]methyl}benzene
• Synonyms: DI(2,6-DICHLORO BENZYL)ETHER

Database IDs

• CAS Number: 73927-56-7
• PubChem SID: 162098227
• PubChem CID: 52735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9896746
• LogD (pH = 7.4): 5.9896746
• Log P: 5.9896746
• Molar Refractivity: 81.4569 cm^3
• Polarizability: 31.845436 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223427

MP Biomedicals Rare Chemical collection