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

• ChemBase ID: 75043
• Molecular Formular: C12H17BrO3
• Molecular Mass: 289.16558
• Monoisotopic Mass: 288.0361064
• SMILES: Brc1ccc(cc1)OCC(OCC)OCC
• Canonical SMILES: CCOC(COc1ccc(cc1)Br)OCC
• InChI: InChI=1S/C12H17BrO3/c1-3-14-12(15-4-2)9-16-11-7-5-10(13)6-8-11/h5-8,12H,3-4,9H2,1-2H3
• InChIKey: QTHRIWLHZBCGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2,2-diethoxyethoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(2,2-diethoxyethoxy)benzene
• Synonyms: 1-Bromo-4-(2,2-diethoxyethoxy)benzene; 4-Bromophenoxyacetaldehyde diethylacetal

Database IDs

• CAS Number: 112598-18-2
• MDL Number: MFCD03411183
• PubChem SID: 162039961
• PubChem CID: 2773839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.52987
• LogD (pH = 7.4): 3.52987
• Log P: 3.52987
• Molar Refractivity: 66.4658 cm^3
• Polarizability: 26.247055 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant