2,4,6-trichloro-3-ethyl-5-methylphenol

• ChemBase ID: 109385
• Molecular Formular: C9H9Cl3O
• Molecular Mass: 239.52616
• Monoisotopic Mass: 237.97189795
• SMILES: CCc1c(Cl)c(C)c(Cl)c(O)c1Cl
• Canonical SMILES: CCc1c(Cl)c(C)c(c(c1Cl)O)Cl
• InChI: InChI=1S/C9H9Cl3O/c1-3-5-6(10)4(2)7(11)9(13)8(5)12/h13H,3H2,1-2H3
• InChIKey: RXOQFAHAWHYIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloro-3-ethyl-5-methylphenol
• IUPAC Traditional name: 2,4,6-trichloro-3-ethyl-5-methylphenol
• Synonyms: 3-ETHYL-5-METHYL-2,4,6-TRICHLOROPHENOL

Database IDs

• CAS Number: 15460-04-5
• PubChem SID: 162095188
• PubChem CID: 247899

CALCULATED PROPERTIES

• Acid pKa: 6.1960974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8742647
• LogD (pH = 7.4): 3.7753406
• Log P: 4.953226
• Molar Refractivity: 57.1367 cm^3
• Polarizability: 22.034304 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210849

MP Biomedicals Rare Chemical collection