2,6-dichloro-4-methylphenol

• ChemBase ID: 91166
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: Oc1c(cc(cc1Cl)C)Cl
• Canonical SMILES: Cc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
• InChIKey: YXEOEPYIBGTLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methylphenol
• IUPAC Traditional name: 4-methyl-2,6-dichlorophenol
• Synonyms: 2,6-Dichloro-p-cresol; 2,6-Dichloro-4-methylphenol; 2,6-Dichloro-p-cresol

Database IDs

• CAS Number: 2432-12-4
• MDL Number: MFCD00134679
• PubChem SID: 162077870
• PubChem CID: 17077

CALCULATED PROPERTIES

• Acid pKa: 6.846999
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.372232
• LogD (pH = 7.4): 2.7426074
• Log P: 3.3911912
• Molar Refractivity: 42.6897 cm^3
• Polarizability: 16.52391 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39°C
• Boiling Point: 231°C

Safety Information

• Storage Warning: Irritant