2-bromo-1-ethoxy-4-nitrobenzene

• ChemBase ID: 296048
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: CCOc1ccc(cc1Br)[N+](=O)[O-]
• Canonical SMILES: CCOc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h3-5H,2H2,1H3
• InChIKey: DAJMJBJIPXARBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-ethoxy-4-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-ethoxy-4-nitrobenzene
• Synonyms: 2-Bromo-1-ethoxy-4-nitrobenzene; 2-Bromo-4-nitrophenetole; 2-溴-4-硝基苯乙醚

Database IDs

• CAS Number: 58244-42-1
• MDL Number: MFCD12547883
• PubChem SID: 180681579
• PubChem CID: 18787093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8811193
• LogD (pH = 7.4): 2.8811193
• Log P: 2.8811193
• Molar Refractivity: 52.2173 cm^3
• Polarizability: 19.551907 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%