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

• ChemBase ID: 65819
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: c1c(cc(c(c1Br)C)[N+](=O)[O-])F
• Canonical SMILES: Fc1cc(Br)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: ZVDFTBJXUXQPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-fluoro-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-bromo-5-fluoro-2-methyl-3-nitrobenzene
• Synonyms: 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene; 3-Bromo-5-fluoro-2-methylnitrobenzene; 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene; 2-Bromo-4-fluoro-6-nitrotoluene 95%; 1-Bromo-5-fluoro-2-methyl-3-nitro-benzene

Database IDs

• CAS Number: 502496-33-5
• MDL Number: MFCD03094189
• PubChem SID: 162031558
• PubChem CID: 2773385

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: 45.2589 cm^3
• Polarizability: 16.81145 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%