(2-fluoro-4-nitrophenyl)methanamine

• ChemBase ID: 801146
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: C(N)c1c(cc(cc1)[N+](=O)[O-])F
• Canonical SMILES: NCc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H7FN2O2/c8-7-3-6(10(11)12)2-1-5(7)4-9/h1-3H,4,9H2
• InChIKey: PFNBFQGEYYHVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-nitrophenyl)methanamine
• IUPAC Traditional name: (2-fluoro-4-nitrophenyl)methanamine
• Synonyms: (2-FLUORO-4-NITROPHENYL)METHANAMINE

Database IDs

• CAS Number: 937783-91-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6431617
• LogD (pH = 7.4): -0.17215493
• Log P: 1.1817003
• Molar Refractivity: 41.0683 cm^3
• Polarizability: 15.316791 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%