1-bromo-4-(2-nitroethoxy)benzene

• ChemBase ID: 294224
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: Brc1ccc(cc1)OCC[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(cc1)OCC[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO3/c9-7-1-3-8(4-2-7)13-6-5-10(11)12/h1-4H,5-6H2
• InChIKey: SALZVZPKLDWAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-nitroethoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(2-nitroethoxy)benzene
• Synonyms: 2-Bromo-5-nitroethoxybenzene

Database IDs

• CAS Number: 423165-33-7
• MDL Number: MFCD03790890
• PubChem SID: 180679755
• PubChem CID: 52987837

CALCULATED PROPERTIES

• Acid pKa: 7.318465
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4350975
• LogD (pH = 7.4): 2.0985298
• Log P: 2.4416368
• Molar Refractivity: 49.7584 cm^3
• Polarizability: 19.586 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%