1-bromo-2,5-dimethoxy-4-methylbenzene

• ChemBase ID: 73369
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: Brc1cc(c(cc1OC)C)OC
• Canonical SMILES: COc1cc(Br)c(cc1C)OC
• InChI: InChI=1S/C9H11BrO2/c1-6-4-9(12-3)7(10)5-8(6)11-2/h4-5H,1-3H3
• InChIKey: YDRBZEYUYXQONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,5-dimethoxy-4-methylbenzene
• IUPAC Traditional name: 1-bromo-2,5-dimethoxy-4-methylbenzene
• Synonyms: 4-Bromo-2,5-dimethoxytoluene

Database IDs

• CAS Number: 13321-74-9
• MDL Number: MFCD00666999
• PubChem SID: 162038289
• PubChem CID: 643375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9400773
• LogD (pH = 7.4): 2.9400773
• Log P: 2.9400773
• Molar Refractivity: 51.6484 cm^3
• Polarizability: 19.962196 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-91°C
• Boiling Point: 160°C/30mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 98%