2,4,6-trichlorobenzene-1,3-diol

• ChemBase ID: 79690
• Molecular Formular: C6H3Cl3O2
• Molecular Mass: 213.44582
• Monoisotopic Mass: 211.91986238
• SMILES: Clc1c(c(cc(c1O)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)c(c(c1O)Cl)O
• InChI: InChI=1S/C6H3Cl3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H
• InChIKey: NHOATJNESSAPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorobenzene-1,3-diol
• IUPAC Traditional name: 2,4,6-trichlorobenzene-1,3-diol
• Synonyms: 2,4,6-Trichlorobenzene-1,3-diol

Database IDs

• MDL Number: MFCD00179932
• PubChem SID: 162044453
• PubChem CID: 93100

CALCULATED PROPERTIES

• Acid pKa: 5.9055285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0320325
• LogD (pH = 7.4): 1.2519475
• Log P: 3.1782491
• Molar Refractivity: 44.4342 cm^3
• Polarizability: 17.457531 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant