5-fluoro-2-methyl-3-nitroaniline

• ChemBase ID: 286870
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: Cc1c(N)cc(F)cc1[N+](=O)[O-]
• Canonical SMILES: Fc1cc(N)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H7FN2O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,9H2,1H3
• InChIKey: XWXBFFACZMFPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-3-nitroaniline
• IUPAC Traditional name: 5-fluoro-2-methyl-3-nitroaniline
• Synonyms: 5-Fluoro-2-methyl-3-nitroaniline

Database IDs

• CAS Number: 168770-44-3
• MDL Number: MFCD08690074
• PubChem SID: 180672401
• PubChem CID: 18465377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7404193
• LogD (pH = 7.4): 1.7404273
• Log P: 1.7404274
• Molar Refractivity: 42.3365 cm^3
• Polarizability: 14.901104 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%