1-N-[(4-fluorophenyl)methyl]-3-nitrobenzene-1,4-diamine

• ChemBase ID: 53441
• Molecular Formular: C13H12FN3O2
• Molecular Mass: 261.2516832
• Monoisotopic Mass: 261.09135486
• SMILES: [N+](=O)(c1cc(NCc2ccc(F)cc2)ccc1N)[O-]
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8,15H2
• InChIKey: XTDZJOIEYRRRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(4-fluorophenyl)methyl]-3-nitrobenzene-1,4-diamine
• IUPAC Traditional name: 1-N-[(4-fluorophenyl)methyl]-3-nitrobenzene-1,4-diamine
• Synonyms: 1-N-[(4-Fluorophenyl)methyl]-3-nitrobenzene-1,4-diamine

Database IDs

• CAS Number: 150812-21-8
• MDL Number: MFCD12828054
• PubChem SID: 162058204
• PubChem CID: 20096587

CALCULATED PROPERTIES

• Acid pKa: 18.435358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0393713
• LogD (pH = 7.4): 3.0738
• Log P: 3.0742571
• Molar Refractivity: 73.1059 cm^3
• Polarizability: 25.60369 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%