4-fluoro-N,5-dimethyl-2-nitroaniline

• ChemBase ID: 112957
• Molecular Formular: C8H9FN2O2
• Molecular Mass: 184.1676632
• Monoisotopic Mass: 184.06480576
• SMILES: c1([N+](=O)[O-])cc(c(cc1NC)C)F
• Canonical SMILES: CNc1cc(C)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H9FN2O2/c1-5-3-7(10-2)8(11(12)13)4-6(5)9/h3-4,10H,1-2H3
• InChIKey: KVUXLOXPBSOVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N,5-dimethyl-2-nitroaniline
• IUPAC Traditional name: 4-fluoro-N,5-dimethyl-2-nitroaniline
• Synonyms: 4-fluoro-N,5-dimethyl-2-nitroaniline

Database IDs

• MDL Number: MFCD19381757
• PubChem SID: 162097665
• PubChem CID: 66545159

CALCULATED PROPERTIES

• Acid pKa: 15.105774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.692131
• LogD (pH = 7.4): 2.6921315
• Log P: 2.6921315
• Molar Refractivity: 48.8341 cm^3
• Polarizability: 16.714128 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C

Product Information

• Purity: >95%