4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluoroaniline

• ChemBase ID: 8504
• Molecular Formular: C12H4F8N2
• Molecular Mass: 328.1607856
• Monoisotopic Mass: 328.0246739
• SMILES: c1(c(c(c(c(c1F)F)N)F)F)c1c(c(c(c(c1F)F)N)F)F
• Canonical SMILES: Fc1c(c2c(F)c(F)c(c(c2F)F)N)c(F)c(c(c1F)N)F
• InChI: InChI=1S/C12H4F8N2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H2
• InChIKey: FWOLORXQTIGHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluoroaniline
• IUPAC Traditional name: 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluoroaniline
• Synonyms: Octafluorobenzidine; 4,4′-Diaminooctafluorobiphenyl; 4,4'-Diaminooctafluorobiphenyl 90%; 4,4'-Diaminooctafluorobiphenyl; 八氟联苯胺; 4,4'-二氨基八氟联苯

Database IDs

• CAS Number: 1038-66-0
• EC Number: 213-861-4
• MDL Number: MFCD00007646
• PubChem SID: 24851773; 160971811
• PubChem CID: 70582

CALCULATED PROPERTIES

• Acid pKa: 12.485974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1042347
• LogD (pH = 7.4): 3.1042314
• Log P: 3.1042347
• Molar Refractivity: 62.3262 cm^3
• Polarizability: 21.966457 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177 °C(lit.); 175-177°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3152
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: true
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3152 9/PG 2

Product Information

• Purity: 90%; 97%
• Grade: technical grade
• Linear Formula: H2NC6F4C6F4NH2

DETAILS

Sigma Aldrich - 196592

Packaging
2.5, 10 g in glass bottle