1-(2,4-dichlorophenyl)ethan-1-ol

• ChemBase ID: 111928
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: CC(O)c1ccc(Cl)cc1Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(O)C
• InChI: InChI=1S/C8H8Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5,11H,1H3
• InChIKey: KWZDYNBHZMQRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)ethanol
• Synonyms: 2,4-DICHLORO-α-METHYLBENZYL ALCOHOL; 1-(2,4-dichlorophenyl)ethan-1-ol

Database IDs

• CAS Number: 1475-13-4
• MDL Number: MFCD00004511
• PubChem SID: 162096754
• PubChem CID: 92889

CALCULATED PROPERTIES

• Acid pKa: 14.530985
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8305604
• LogD (pH = 7.4): 2.8305604
• Log P: 2.8305604
• Molar Refractivity: 46.9023 cm^3
• Polarizability: 18.40008 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05221725

MP Biomedicals Rare Chemical collection