2-(bromomethyl)-1,4-dimethoxybenzene

• ChemBase ID: 250006
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(c(ccc(c1)OC)OC)CBr
• Canonical SMILES: COc1ccc(c(c1)CBr)OC
• InChI: InChI=1S/C9H11BrO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6H2,1-2H3
• InChIKey: CZDKYDOSKNCXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,4-dimethoxybenzene
• IUPAC Traditional name: 2-(bromomethyl)-1,4-dimethoxybenzene
• Synonyms: 2-(bromomethyl)-1,4-dimethoxybenzene

Database IDs

• CAS Number: 60732-17-4
• MDL Number: MFCD07329915
• PubChem SID: 164305916
• PubChem CID: 592021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4306407
• LogD (pH = 7.4): 2.4306407
• Log P: 2.4306407
• Molar Refractivity: 51.8348 cm^3
• Polarizability: 19.932009 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%