1-bromo-2,3,4,5-tetramethoxy-6-methylbenzene

• ChemBase ID: 76911
• Molecular Formular: C11H15BrO4
• Molecular Mass: 291.1384
• Monoisotopic Mass: 290.01537096
• SMILES: Brc1c(c(c(c(c1OC)OC)OC)OC)C
• Canonical SMILES: COc1c(OC)c(OC)c(c(c1OC)Br)C
• InChI: InChI=1S/C11H15BrO4/c1-6-7(12)9(14-3)11(16-5)10(15-4)8(6)13-2/h1-5H3
• InChIKey: FQPOTLCIUAYGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,4,5-tetramethoxy-6-methylbenzene
• IUPAC Traditional name: 1-bromo-2,3,4,5-tetramethoxy-6-methylbenzene
• Synonyms: 2-Methyl-3,4,5,6-tetramethoxybromobenzene; 2-Bromo-3,4,5,6-tetramethoxytoluene

Database IDs

• CAS Number: 73875-27-1
• MDL Number: MFCD08458461
• PubChem SID: 162041810
• PubChem CID: 12560769

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6247349
• LogD (pH = 7.4): 2.6247349
• Log P: 2.6247349
• Molar Refractivity: 64.5748 cm^3
• Polarizability: 25.092854 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant