(3-fluoro-4-nitrophenyl)methanamine

• ChemBase ID: 801147
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: C(N)c1cc(c(cc1)[N+](=O)[O-])F
• Canonical SMILES: NCc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H7FN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H,4,9H2
• InChIKey: JTOJWHIKGYSSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-nitrophenyl)methanamine
• IUPAC Traditional name: (3-fluoro-4-nitrophenyl)methanamine
• Synonyms: (3-FLUORO-4-NITROPHENYL)METHANAMINE

Database IDs

• CAS Number: 160538-52-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7388626
• LogD (pH = 7.4): -0.47111517
• Log P: 1.1817003
• Molar Refractivity: 41.0683 cm^3
• Polarizability: 15.317653 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%