tetrafluorobenzene-1,3-diamine

• ChemBase ID: 94685
• Molecular Formular: C6H4F4N2
• Molecular Mass: 180.1029728
• Monoisotopic Mass: 180.03106102
• SMILES: Nc1c(c(c(c(c1F)F)F)N)F
• Canonical SMILES: Nc1c(F)c(N)c(c(c1F)F)F
• InChI: InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2
• InChIKey: FXGQUGCFZKMIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 827-08-7; 1198-63-6
• MDL Number: MFCD00039764
• PubChem SID: 162081339
• PubChem CID: 70978

CALCULATED PROPERTIES

• Acid pKa: 13.926601
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8862017
• LogD (pH = 7.4): 0.88620156
• Log P: 0.8862017
• Molar Refractivity: 36.3244 cm^3
• Polarizability: 11.939528 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-132°C

Safety Information

• Storage Warning: Irritant

DETAILS

MP Biomedicals - 05225637

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2192

Contains ~14% 1,4-isomer