2-(2,4,6-trichlorophenoxy)ethan-1-ol

• ChemBase ID: 267400
• Molecular Formular: C8H7Cl3O2
• Molecular Mass: 241.49898
• Monoisotopic Mass: 239.9511625
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)OCCO
• Canonical SMILES: OCCOc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl3O2/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4,12H,1-2H2
• InChIKey: LZTZSANFAWWCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trichlorophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2,4,6-trichlorophenoxy)ethanol
• Synonyms: 2-(2,4,6-trichlorophenoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD02231270
• PubChem SID: 164323310
• PubChem CID: 96343

CALCULATED PROPERTIES

• Acid pKa: 15.101974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9376066
• LogD (pH = 7.4): 2.9376066
• Log P: 2.9376066
• Molar Refractivity: 53.2279 cm^3
• Polarizability: 21.122442 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.073

Product Information

• Purity: 95%