2,2,2-trichloro-1-(3,4,5-trimethoxyphenyl)ethan-1-ol

• ChemBase ID: 84165
• Molecular Formular: C11H13Cl3O4
• Molecular Mass: 315.57752
• Monoisotopic Mass: 313.98794194
• SMILES: ClC(C(c1cc(c(c(c1)OC)OC)OC)O)(Cl)Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C11H13Cl3O4/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3/h4-5,10,15H,1-3H3
• InChIKey: UHIXVEBOAYVCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(3,4,5-trimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trichloro-1-(3,4,5-trimethoxyphenyl)ethanol
• Synonyms: 2,2,2-trichloro-1-(3,4,5-trimethoxyphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD01566703
• PubChem SID: 162071281
• PubChem CID: 2781566

CALCULATED PROPERTIES

• Acid pKa: 11.72035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.367805
• LogD (pH = 7.4): 2.3677845
• Log P: 2.3678052
• Molar Refractivity: 71.8882 cm^3
• Polarizability: 27.91461 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true