4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene

• ChemBase ID: 797556
• Molecular Formular: C11H15BrO3
• Molecular Mass: 275.139
• Monoisotopic Mass: 274.02045634
• SMILES: c1(c(cc(cc1)Br)OCCCOC)OC
• Canonical SMILES: COCCCOc1cc(Br)ccc1OC
• InChI: InChI=1S/C11H15BrO3/c1-13-6-3-7-15-11-8-9(12)4-5-10(11)14-2/h4-5,8H,3,6-7H2,1-2H3
• InChIKey: JFSCCLJKKCRXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene
• IUPAC Traditional name: 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene
• Synonyms: 4-Bromo-1-methoxy-2-(3-methoxy-propoxy)-benzene

Database IDs

• CAS Number: 173336-76-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.43964
• LogD (pH = 7.4): 2.43964
• Log P: 2.43964
• Molar Refractivity: 62.5161 cm^3
• Polarizability: 24.41653 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%