2,4-dichloro-1-(2,2-diethoxyethoxy)benzene

• ChemBase ID: 84368
• Molecular Formular: C12H16Cl2O3
• Molecular Mass: 279.15964
• Monoisotopic Mass: 278.04764973
• SMILES: O(c1c(cc(cc1)Cl)Cl)CC(OCC)OCC
• Canonical SMILES: CCOC(COc1ccc(cc1Cl)Cl)OCC
• InChI: InChI=1S/C12H16Cl2O3/c1-3-15-12(16-4-2)8-17-11-6-5-9(13)7-10(11)14/h5-7,12H,3-4,8H2,1-2H3
• InChIKey: RXEDUFZDANCCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(2,2-diethoxyethoxy)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(2,2-diethoxyethoxy)benzene
• Synonyms: 2,4-dichloro-1-(2,2-diethoxyethoxy)benzene

Database IDs

• CAS Number: 78830-79-2
• MDL Number: MFCD00052438
• PubChem SID: 162071484
• PubChem CID: 2781971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9692068
• LogD (pH = 7.4): 3.9692068
• Log P: 3.9692068
• Molar Refractivity: 68.4526 cm^3
• Polarizability: 27.254198 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true