1-bromo-4-fluoro-2-nitrobenzene

• ChemBase ID: 6856
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(cc(c(cc1)Br)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H3BrFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
• InChIKey: XRXNWKIKQFEOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-nitrobenzene
• Synonyms: 1-Bromo-4-fluoro-2-nitrobenzene; 2-Bromo-5-fluoronitrobenzene 98%; 2-Bromo-5-fluoronitrobenzene; 1-bromo-4-fluoro-2-nitrobenzene; 2-Bromo-5-fluoronitrobenzene; 1-Bromo-4-fluoro-2-nitrobenzene; 1-溴-4-氟-2-硝基苯

Database IDs

• CAS Number: 446-09-3
• EC Number: 207-160-2
• MDL Number: MFCD00055530
• Beilstein Number: 2364227
• PubChem SID: 160970163
• PubChem CID: 2773383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8246846
• LogD (pH = 7.4): 2.8246846
• Log P: 2.8246846
• Molar Refractivity: 40.2177 cm^3
• Polarizability: 15.111528 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31°C; 37-39°C; 39-42°C
• Boiling Point: 148-150°C/35mm; 148-150°C/35mm
• Hydrophobicity(logP): 2.691

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%