1-(2-bromoethoxy)-3-nitrobenzene

• ChemBase ID: 40650
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1ccc(cc1OCCBr)[N+](=O)[O-]
• Canonical SMILES: BrCCOc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO3/c9-4-5-13-8-3-1-2-7(6-8)10(11)12/h1-3,6H,4-5H2
• InChIKey: QBUSKXLDUNPEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-3-nitrobenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-3-nitrobenzene
• Synonyms: 1-(2-Bromoethoxy)-3-nitrobenzene; 2-(3-Nitrophenoxy)ethyl bromide; 2-Bromo-3'-nitrophenetole; 3-(2-Bromoethoxy)nitrobenzene 97%; 1-(2-Bromoethoxy)-3-nitrobenzene

Database IDs

• CAS Number: 13831-59-9
• MDL Number: MFCD07783648
• PubChem SID: 162045413
• PubChem CID: 269626

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: 19.458841 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 °C; 25°C; 39 - 41°C
• Hydrophobicity(logP): 2.836

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%