1-bromo-3-fluoro-2-methoxy-5-nitrobenzene

• ChemBase ID: 96947
• Molecular Formular: C7H5BrFNO3
• Molecular Mass: 250.0219032
• Monoisotopic Mass: 248.94368325
• SMILES: Fc1cc(cc(c1OC)Br)[N+](=O)[O-]
• Canonical SMILES: COc1c(F)cc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrFNO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
• InChIKey: FNJMNFQCIBHJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-2-methoxy-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-2-methoxy-5-nitrobenzene
• Synonyms: 2-Bromo-6-fluoro-4-nitroanisole; 1-Bromo-3-fluoro-2-methoxy-5-nitrobenzene; 2-Bromo-6-fluoro-4-nitroanisole; 3-Bromo-5-fluoro-4-methoxynitrobenzene 97%; 2-溴-6-氟-4-硝基苯甲醚

Database IDs

• CAS Number: 875664-36-1
• MDL Number: MFCD08062383
• PubChem SID: 162083591
• PubChem CID: 42552912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6670134
• LogD (pH = 7.4): 2.6670134
• Log P: 2.6670134
• Molar Refractivity: 46.6809 cm^3
• Polarizability: 17.669687 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-71°C; 73-76°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%