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

• ChemBase ID: 248218
• Molecular Formular: C10H12BrNO4
• Molecular Mass: 290.11058
• Monoisotopic Mass: 288.99496987
• SMILES: [N+](=O)(c1cc(ccc1OCCOCC)Br)[O-]
• Canonical SMILES: CCOCCOc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C10H12BrNO4/c1-2-15-5-6-16-10-4-3-8(11)7-9(10)12(13)14/h3-4,7H,2,5-6H2,1H3
• InChIKey: BEQXCTPGQKZTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14652078
• PubChem SID: 164304128
• PubChem CID: 61373790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8341439
• LogD (pH = 7.4): 2.8341439
• Log P: 2.8341439
• Molar Refractivity: 63.2608 cm^3
• Polarizability: 23.92582 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.015

Product Information

• Purity: 95%