1-(2-bromoethoxy)-4-nitrobenzene

• ChemBase ID: 75478
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: [N+](=O)(c1ccc(cc1)OCCBr)[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-bromoethoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-4-nitrobenzene
• Synonyms: 1-(2-Bromoethoxy)-4-nitro-benzene; β-Bromo-4-nitrophenetole; 1-(2-Bromoethoxy)-4-nitrobenzene; 2-(4-Nitrophenoxy)-1-bromoethane; NSC 37983; p-Nitrophenyl β-Bromoethyl Ether; 2-Bromoethyl-4-nitrophenyl Ether; 2-(4-Nitrophenoxy)ethyl bromide; 1-(2-Bromoethoxy)-4-nitrobenzene 98%; 1-(2-bromoethoxy)-4-nitrobenzene

Database IDs

• CAS Number: 13288-06-7
• MDL Number: MFCD00031363
• PubChem SID: 162040396
• PubChem CID: 235987

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: 51.1685 cm^3
• Polarizability: 19.458197 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.836

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%