2,4-dichloro-3,5,6-trimethylphenol

• ChemBase ID: 108063
• Molecular Formular: C9H10Cl2O
• Molecular Mass: 205.0811
• Monoisotopic Mass: 204.0108703
• SMILES: Cc1c(O)c(Cl)c(C)c(Cl)c1C
• Canonical SMILES: Cc1c(Cl)c(C)c(c(c1C)O)Cl
• InChI: InChI=1S/C9H10Cl2O/c1-4-5(2)9(12)8(11)6(3)7(4)10/h12H,1-3H3
• InChIKey: YYJLTJNUMBZDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3,5,6-trimethylphenol
• IUPAC Traditional name: 2,4-dichloro-3,5,6-trimethylphenol
• Synonyms: 2,4-DICHLORO-3,5,6-TRIMETHYLPHENOL

Database IDs

• CAS Number: 6965-74-8
• PubChem SID: 162093734
• PubChem CID: 247903

CALCULATED PROPERTIES

• Acid pKa: 8.011591
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4167075
• LogD (pH = 7.4): 4.3237014
• Log P: 4.418034
• Molar Refractivity: 52.7721 cm^3
• Polarizability: 20.004627 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205936

MP Biomedicals Rare Chemical collection