1-bromo-4-fluoro-3-methyl-2-nitrobenzene

• ChemBase ID: 97633
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: Fc1c(c(c(cc1)Br)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(Br)ccc(c1C)F
• InChI: InChI=1S/C7H5BrFNO2/c1-4-6(9)3-2-5(8)7(4)10(11)12/h2-3H,1H3
• InChIKey: PZZUMDDGTJMPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18632532
• PubChem SID: 162084227
• PubChem CID: 53395648

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: 16.81765 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