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

• ChemBase ID: 84166
• Molecular Formular: C11H12Cl4O3
• Molecular Mass: 334.02318
• Monoisotopic Mass: 331.95405496
• SMILES: ClC(C(c1cc(c(c(c1)OC)OC)OC)Cl)(Cl)Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(C(Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C11H12Cl4O3/c1-16-7-4-6(10(12)11(13,14)15)5-8(17-2)9(7)18-3/h4-5,10H,1-3H3
• InChIKey: CKHRLZJNSCRUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566704
• PubChem SID: 162071282
• PubChem CID: 2781568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.722397
• LogD (pH = 7.4): 3.722397
• Log P: 3.722397
• Molar Refractivity: 74.9392 cm^3
• Polarizability: 29.141512 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true