1,3-dichloro-2-(2,2-diethoxyethoxy)benzene

• ChemBase ID: 84356
• Molecular Formular: C12H16Cl2O3
• Molecular Mass: 279.15964
• Monoisotopic Mass: 278.04764973
• SMILES: O(c1c(cccc1Cl)Cl)CC(OCC)OCC
• Canonical SMILES: CCOC(COc1c(Cl)cccc1Cl)OCC
• InChI: InChI=1S/C12H16Cl2O3/c1-3-15-11(16-4-2)8-17-12-9(13)6-5-7-10(12)14/h5-7,11H,3-4,8H2,1-2H3
• InChIKey: RCGUDGMNTDETBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
• Synonyms: 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene

Database IDs

• CAS Number: 175204-48-5
• MDL Number: MFCD00052435
• PubChem SID: 162071472
• PubChem CID: 2781949

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: 27.279352 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH