1-(2-bromoethoxy)-2-nitrobenzene

• ChemBase ID: 75444
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: O(c1ccccc1[N+](=O)[O-])CCBr
• Canonical SMILES: BrCCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO3/c9-5-6-13-8-4-2-1-3-7(8)10(11)12/h1-4H,5-6H2
• InChIKey: AHOFWSHLRKOJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-2-nitrobenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-2-nitrobenzene
• Synonyms: 2-(2-Nitrophenoxy)ethyl bromide; 1-(2-Bromoethoxy)-2-nitrobenzene 98%; 1-(2-bromoethoxy)-2-nitrobenzene

Database IDs

• CAS Number: 18800-37-8
• MDL Number: MFCD02030589
• PubChem SID: 162040362
• PubChem CID: 310007

CALCULATED PROPERTIES

• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• 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: 19.461338 Å^3

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.556

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%