6-bromo-5,8-bis[(2-methoxyethoxy)methoxy]-2,2-dimethyl-2H-chromene

• ChemBase ID: 806612
• Molecular Formular: C19H27BrO7
• Molecular Mass: 447.31748
• Monoisotopic Mass: 446.0940152
• SMILES: c1c(c2c(c(c1Br)OCOCCOC)C=CC(O2)(C)C)OCOCCOC
• Canonical SMILES: COCCOCOc1cc(Br)c(c2c1OC(C)(C)C=C2)OCOCCOC
• InChI: InChI=1S/C19H27BrO7/c1-19(2)6-5-14-17(26-13-24-10-8-22-4)15(20)11-16(18(14)27-19)25-12-23-9-7-21-3/h5-6,11H,7-10,12-13H2,1-4H3
• InChIKey: FESNTSHJIKZINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5,8-bis[(2-methoxyethoxy)methoxy]-2,2-dimethyl-2H-chromene
• IUPAC Traditional name: 6-bromo-5,8-bis[(2-methoxyethoxy)methoxy]-2,2-dimethylchromene
• Synonyms: 2H-1-BENZOPYRAN, 6-BROMO-5,8-BIS[(2-METHOXYETHOXY)METHOXY]-2,2-DIMETHYL-

Database IDs

• CAS Number: 557757-31-0

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.359579
• LogD (pH = 7.4): 3.359579
• Log P: 3.359579
• Molar Refractivity: 104.7936 cm^3
• Polarizability: 41.085354 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%