1-bromo-5-(chloromethyl)-2,3-dimethoxybenzene

• ChemBase ID: 265346
• Molecular Formular: C9H10BrClO2
• Molecular Mass: 265.5315
• Monoisotopic Mass: 263.95526924
• SMILES: c1(c(cc(cc1OC)CCl)Br)OC
• Canonical SMILES: COc1cc(CCl)cc(c1OC)Br
• InChI: InChI=1S/C9H10BrClO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,5H2,1-2H3
• InChIKey: KXEFZWNRTCPMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-(chloromethyl)-2,3-dimethoxybenzene
• IUPAC Traditional name: 1-bromo-5-(chloromethyl)-2,3-dimethoxybenzene
• Synonyms: 1-bromo-5-(chloromethyl)-2,3-dimethoxybenzene

Database IDs

• MDL Number: MFCD12093879
• PubChem SID: 164321256
• PubChem CID: 13818205

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: 21.957403 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%