1-[2-bromo(2H4)ethoxy]-4-nitrobenzene

• ChemBase ID: 162878
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1c(ccc(c1)OCCBr)[N+](=O)[O-]
• Canonical SMILES: BrCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2
• InChIKey: YQWCBDNNEZHPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-bromo(^2H₄)ethoxy]-4-nitrobenzene
• IUPAC Traditional name: 1-[2-bromo(^2H₄)ethoxy]-4-nitrobenzene
• Synonyms: 1-(2-Bromoethoxy-d4)-4-nitro-benzene; β-Bromo-4-nitrophenetole-d4; 1-(2-Bromoethoxy-d4)-4-nitrobenzene; 2-(4-Nitrophenoxy)-1-bromoethane-d4; NSC 37983-d4; p-Nitrophenyl β-Bromoethyl-d4 Ether; 2-Bromoethyl-4-nitrophenyl Ether-d4

Database IDs

• PubChem SID: 162257013
• PubChem CID: 45038448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6055439
• LogD (pH = 7.4): 2.6055439
• Log P: 2.6055439
• Molar Refractivity: 52.1727 cm^3
• Polarizability: 19.451788 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid