1-bromo-2-fluoro-3-nitrobenzene

• ChemBase ID: 50854
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(c(c(ccc1)Br)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1F)Br
• InChI: InChI=1S/C6H3BrFNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
• InChIKey: MWYFDHRLYOKUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-3-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-3-nitrobenzene
• Synonyms: 1-Bromo-2-fluoro-3-nitrobenzene; 3-Bromo-2-fluoronitrobenzene 98%; 3-Bromo-2-fluoronitrobenzene; 1-Bromo-2-fluoro-3-nitro-benzene

Database IDs

• CAS Number: 58534-94-4
• MDL Number: MFCD05663754
• PubChem SID: 162055617
• PubChem CID: 40427446

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: 15.112469 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%