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

• ChemBase ID: 249325
• Molecular Formular: C9H10BrClO2
• Molecular Mass: 265.5315
• Monoisotopic Mass: 263.95526924
• SMILES: c1c(c(cc(c1OC)OC)CCl)Br
• Canonical SMILES: COc1cc(CCl)c(cc1OC)Br
• InChI: InChI=1S/C9H10BrClO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,5H2,1-2H3
• InChIKey: GJOPMIJUVCIPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54370-01-3
• MDL Number: MFCD06655708
• PubChem SID: 164305235
• PubChem CID: 4962281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.013898
• LogD (pH = 7.4): 3.013898
• Log P: 3.013898
• Molar Refractivity: 56.4741 cm^3
• Polarizability: 21.951105 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%