1-bromo-2-(chloromethyl)-4,5-diethoxybenzene

• ChemBase ID: 249428
• Molecular Formular: C11H14BrClO2
• Molecular Mass: 293.58466
• Monoisotopic Mass: 291.98656937
• SMILES: c1c(c(cc(c1OCC)OCC)CCl)Br
• Canonical SMILES: CCOc1cc(CCl)c(cc1OCC)Br
• InChI: InChI=1S/C11H14BrClO2/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-6H,3-4,7H2,1-2H3
• InChIKey: LLKGGFRVYUNUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(chloromethyl)-4,5-diethoxybenzene
• IUPAC Traditional name: 1-bromo-2-(chloromethyl)-4,5-diethoxybenzene
• Synonyms: 1-bromo-2-(chloromethyl)-4,5-diethoxybenzene

Database IDs

• MDL Number: MFCD06655801
• PubChem SID: 164305338
• PubChem CID: 4962376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7275138
• LogD (pH = 7.4): 3.7275138
• Log P: 3.7275138
• Molar Refractivity: 65.9713 cm^3
• Polarizability: 25.56947 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.354

Product Information

• Purity: 95%