tetrafluorobenzene-1,4-diamine

• ChemBase ID: 98618
• Molecular Formular: C6H4F4N2
• Molecular Mass: 180.1029728
• Monoisotopic Mass: 180.03106102
• SMILES: Nc1c(c(c(c(c1F)F)N)F)F
• Canonical SMILES: Nc1c(F)c(F)c(c(c1F)F)N
• InChI: InChI=1S/C6H4F4N2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H2
• InChIKey: FVFYRXJKYAVFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,4-diamine
• IUPAC Traditional name: tetrafluorobenzene-1,4-diamine
• Synonyms: 2,3,5,6-Tetrafluorophenylene-1,4-diamine; 1,4-Diamino-2,3,5,6-tetrafluorobenzene; 2,3,5,6-Tetrafluorobenzene-1,4-diamine

Database IDs

• CAS Number: 1198-64-7
• MDL Number: MFCD00039767
• PubChem SID: 162085014
• PubChem CID: 70979

CALCULATED PROPERTIES

• Acid pKa: 15.119797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8861809
• LogD (pH = 7.4): 0.8862014
• Log P: 0.8862017
• Molar Refractivity: 36.3244 cm^3
• Polarizability: 11.938904 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145°C

Safety Information

• Storage Warning: Irritant/Light Sensitive