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

• ChemBase ID: 95023
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: Fc1c(c(cc(c1)Br)[N+](=O)[O-])C
• Canonical SMILES: Brc1cc(F)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H5BrFNO2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: QZUIGBPWEFMEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-fluoro-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 5-bromo-1-fluoro-2-methyl-3-nitrobenzene
• Synonyms: 5-Bromo-3-fluoro-2-methylnitrobenzene; 4-Bromo-2-fluoro-6-nitrotoluene

Database IDs

• CAS Number: 502496-34-6
• MDL Number: MFCD03094190
• PubChem SID: 162081674
• PubChem CID: 2773387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.338106
• LogD (pH = 7.4): 3.338106
• Log P: 3.338106
• Molar Refractivity: 46.2631 cm^3
• Polarizability: 16.811653 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive