4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene

• ChemBase ID: 81540
• Molecular Formular: C13H19ClO3
• Molecular Mass: 258.74116
• Monoisotopic Mass: 258.10227215
• SMILES: O(c1c(cc(cc1)Cl)C)CC(OCC)OCC
• Canonical SMILES: CCOC(COc1ccc(cc1C)Cl)OCC
• InChI: InChI=1S/C13H19ClO3/c1-4-15-13(16-5-2)9-17-12-7-6-11(14)8-10(12)3/h6-8,13H,4-5,9H2,1-3H3
• InChIKey: XHXNUYSQCCSEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
• IUPAC Traditional name: 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
• Synonyms: 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene

Database IDs

• MDL Number: MFCD00239213
• PubChem SID: 162068659
• PubChem CID: 2777433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8785837
• LogD (pH = 7.4): 3.8785837
• Log P: 3.8785837
• Molar Refractivity: 68.689 cm^3
• Polarizability: 27.075867 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true