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

• ChemBase ID: 41101
• Molecular Formular: C15H14Cl2O2
• Molecular Mass: 297.17646
• Monoisotopic Mass: 296.03708505
• SMILES: c1(c(COc2ccc(cc2)C(O)C)ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)COc1ccc(cc1)C(O)C
• InChI: InChI=1S/C15H14Cl2O2/c1-10(18)11-3-6-14(7-4-11)19-9-12-2-5-13(16)8-15(12)17/h2-8,10,18H,9H2,1H3
• InChIKey: JWZHTVMCIIZMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2,4-dichlorophenyl)methoxy]phenyl}ethan-1-ol
• IUPAC Traditional name: 1-{4-[(2,4-dichlorophenyl)methoxy]phenyl}ethanol
• Synonyms: 1-{4-[(2,4-Dichlorobenzyl)oxy]phenyl}-1-ethanol

Database IDs

• CAS Number: 61292-28-2
• MDL Number: MFCD03001253
• PubChem SID: 162045864
• PubChem CID: 2763809

CALCULATED PROPERTIES

• Acid pKa: 14.810234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.397362
• LogD (pH = 7.4): 4.397362
• Log P: 4.397362
• Molar Refractivity: 77.9781 cm^3
• Polarizability: 30.477356 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%