2-bromo-1,3,5-trimethoxybenzene

• ChemBase ID: 89426
• Molecular Formular: C9H11BrO3
• Molecular Mass: 247.08584
• Monoisotopic Mass: 245.98915621
• SMILES: Brc1c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)Br
• InChI: InChI=1S/C9H11BrO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3
• InChIKey: BPWYNWSOQOXOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3,5-trimethoxybenzene
• IUPAC Traditional name: 2-bromo-1,3,5-trimethoxybenzene
• Synonyms: 1-Bromo-2,4,6-trimethoxybenzene 98%

Database IDs

• CAS Number: 1131-40-4
• MDL Number: MFCD00040757
• PubChem SID: 162076306
• PubChem CID: 70802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2689846
• LogD (pH = 7.4): 2.2689846
• Log P: 2.2689846
• Molar Refractivity: 53.0704 cm^3
• Polarizability: 20.79206 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive