2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethan-1-ol

• ChemBase ID: 167045
• Molecular Formular: C15H14Cl2O2
• Molecular Mass: 297.17646
• Monoisotopic Mass: 296.03708505
• SMILES: c1c(c(cc(c1)COc1ccc(cc1)CCO)Cl)Cl
• Canonical SMILES: OCCc1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H14Cl2O2/c16-14-6-3-12(9-15(14)17)10-19-13-4-1-11(2-5-13)7-8-18/h1-6,9,18H,7-8,10H2
• InChIKey: ODXXRJUWIQJJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethanol
• Synonyms: 4-[(3,4-dichlorophenyl)methoxy]benzeneethanol; 2-[4-(3,4-Dichlorobenzyloxy)phenyl]ethyl Alcohol; 2-[4-(3,4-Dichlorobenzyloxy)phenylethanol

Database IDs

• CAS Number: 188928-11-2
• PubChem SID: 162261178
• PubChem CID: 4194590

CALCULATED PROPERTIES

• Acid pKa: 15.906462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2694483
• LogD (pH = 7.4): 4.2694483
• Log P: 4.2694483
• Molar Refractivity: 78.3143 cm^3
• Polarizability: 30.428629 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - D432825

Used for preparation of S-[(benzyloxyphenyl)alkyl]isothiourea derivatives as inhibitors of Na+-Ca2+ exchanger.