(4-fluoro-3-nitrophenyl)methanamine hydrochloride

• ChemBase ID: 799224
• Molecular Formular: C7H8ClFN2O2
• Molecular Mass: 206.6020232
• Monoisotopic Mass: 206.02583341
• SMILES: Cl.NCc1cc(c(cc1)F)[N+](=O)[O-]
• Canonical SMILES: NCc1ccc(c(c1)[N+](=O)[O-])F.Cl
• InChI: InChI=1S/C7H7FN2O2.ClH/c8-6-2-1-5(4-9)3-7(6)10(11)12;/h1-3H,4,9H2;1H
• InChIKey: NSEDGBSVKWIKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-3-nitrophenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-fluoro-3-nitrophenyl)methanamine hydrochloride
• Synonyms: 4-Fluoro-3-nitro-benzylamine hydrochloride

Database IDs

• CAS Number: 1187930-69-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7325042
• LogD (pH = 7.4): -0.44559565
• Log P: 1.1817003
• Molar Refractivity: 41.0683 cm^3
• Polarizability: 15.317721 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%