4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene

• ChemBase ID: 247871
• Molecular Formular: C9H10BrNO4
• Molecular Mass: 276.084
• Monoisotopic Mass: 274.97931981
• SMILES: [N+](=O)(c1cc(ccc1OCCOC)Br)[O-]
• Canonical SMILES: COCCOc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C9H10BrNO4/c1-14-4-5-15-9-3-2-7(10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3
• InChIKey: JDMAYXLFPMODFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene
• IUPAC Traditional name: 4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene
• Synonyms: 4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene

Database IDs

• MDL Number: MFCD14652110
• PubChem SID: 164303781
• PubChem CID: 61373055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.477336
• LogD (pH = 7.4): 2.477336
• Log P: 2.477336
• Molar Refractivity: 58.5122 cm^3
• Polarizability: 22.127258 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.626

Product Information

• Purity: 95%