2-bromo-1-(chloromethyl)-3,4-dimethoxybenzene

• ChemBase ID: 261686
• Molecular Formular: C9H10BrClO2
• Molecular Mass: 265.5315
• Monoisotopic Mass: 263.95526924
• SMILES: c1(c(c(ccc1OC)CCl)Br)OC
• Canonical SMILES: COc1c(OC)ccc(c1Br)CCl
• InChI: InChI=1S/C9H10BrClO2/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4H,5H2,1-2H3
• InChIKey: CKEFWNYZWWCHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(chloromethyl)-3,4-dimethoxybenzene
• IUPAC Traditional name: 2-bromo-1-(chloromethyl)-3,4-dimethoxybenzene
• Synonyms: 2-bromo-1-(chloromethyl)-3,4-dimethoxybenzene

Database IDs

• MDL Number: MFCD12912953
• PubChem SID: 164317596
• PubChem CID: 344124

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: 21.958187 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%