1,2,3-trimethoxy-5-(trichloroethenyl)benzene

• ChemBase ID: 84168
• Molecular Formular: C11H11Cl3O3
• Molecular Mass: 297.56224
• Monoisotopic Mass: 295.97737725
• SMILES: ClC(=C(Cl)Cl)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C11H11Cl3O3/c1-15-7-4-6(9(12)11(13)14)5-8(16-2)10(7)17-3/h4-5H,1-3H3
• InChIKey: GIFCGZFRCYDMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethoxy-5-(trichloroethenyl)benzene
• IUPAC Traditional name: 1,2,3-trimethoxy-5-(trichloroethenyl)benzene
• Synonyms: 1,2,3-trimethoxy-5-(1,2,2-trichlorovinyl)benzene

Database IDs

• MDL Number: MFCD00126797
• PubChem SID: 162071284
• PubChem CID: 2781572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1453257
• LogD (pH = 7.4): 3.1453257
• Log P: 3.1453257
• Molar Refractivity: 80.2497 cm^3
• Polarizability: 27.05743 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true