3,5-difluoro-2-nitroaniline

• ChemBase ID: 94373
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: [N+](=O)(c1c(cc(cc1F)F)N)[O-]
• Canonical SMILES: Fc1cc(N)c(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H4F2N2O2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H,9H2
• InChIKey: ZULNIHUDSFLCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-nitroaniline
• IUPAC Traditional name: 3,5-difluoro-2-nitroaniline
• Synonyms: 2-Amino-4,6-difluoronitrobenzene; 3,5-Difluoro-2-nitroaniline

Database IDs

• CAS Number: 361-72-8
• MDL Number: MFCD07368747
• PubChem SID: 162081027
• PubChem CID: 223092

CALCULATED PROPERTIES

• Acid pKa: 14.280272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.019708
• LogD (pH = 7.4): 2.019708
• Log P: 2.019708
• Molar Refractivity: 38.5159 cm^3
• Polarizability: 13.048091 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-107.3°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold