2,4-dichloro-6-(hydroxymethyl)phenol

• ChemBase ID: 83017
• Molecular Formular: C7H6Cl2O2
• Molecular Mass: 193.02734
• Monoisotopic Mass: 191.97448479
• SMILES: Clc1cc(cc(c1O)CO)Cl
• Canonical SMILES: OCc1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C7H6Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2,10-11H,3H2
• InChIKey: DTJNPTWSVJSFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(hydroxymethyl)phenol
• IUPAC Traditional name: 2,4-dichloro-6-(hydroxymethyl)phenol
• Synonyms: 3,5-Dichloro-2-hydroxybenzyl alcohol; (3,5-Dichloro-2-hydroxyphenyl)methyl alcohol; 2,4-Dichloro-6-(hydroxymethyl)phenol

Database IDs

• MDL Number: MFCD00087352
• PubChem SID: 162070136
• PubChem CID: 241196

CALCULATED PROPERTIES

• Acid pKa: 7.848008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1084905
• LogD (pH = 7.4): 1.9791883
• Log P: 2.11042
• Molar Refractivity: 44.4644 cm^3
• Polarizability: 17.24966 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true