Basic information
- CAS
69563-88-8- Standard SMILES
Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1- InChIKey
HHLMWQDRYZAENA-UHFFFAOYSA-N- Molecular formula
- C27H20F6N2O2
- Average molar mass
- 518.4 g/mol
- Monoisotopic mass
- 518.1428972
Names & identifiers
- Preferred name
- Benzenamine, 4,4'-[[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis-
- IUPAC
- 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
- English name
- 2,2-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane
- Molecular formula
- C27H20F6N2O2
- Molecular weight
- 518.45
Names & synonyms
Show more names
Database identifiers
- CAS
69563-88-8- PubChem CID
- 94652
- DTXSID
DTXSID3071987- ChEMBL
CHEMBL4562388- EC Number
- 626-703-8
- Nikkaji
- J236.198A
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 641
Physicochemical properties
- Melting point
- 159 · 159-163 °C(lit.)
- Boiling point
- 544.8 · 544.8±50.0 °C(Predicted)
- Density
- 1.3455 · 1.3455 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Water Solubility
- Insoluble in water
- solubility
- Soluble in DMSO
- form
- powder to crystal
- pka
- 4.8 · 4.80±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24/h1-16H,34-35H2
- InChIKey
- HHLMWQDRYZAENA-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)(C(F)(F)F)C(F)(F)F
- CAS DataBase Reference
- 69563 · 69563-88-8(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzenamine, 4,4'-[[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis- (69563-88-8)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 1213000 · CY1213000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29222990 · 29222990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY1213000
- hs_code
- 29222990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
Uses2,2-bis[4-(4-Aminophenoxy)phenyl]hexafluoropropane (cas# 69563-88-8) has been used in the preparation of permeable membranes for atmospheric CO2 capture and gas transport.
Description2,2-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane (4-BDAF or HFBAPP) is composed of two phenoxyanilines linked by a hexafluoroisopropane. 4-BDAF is commonly used in the synthesis of polyimides, and the semicrystalline and amorphous fluorinated polyimides developed have high transition temperatures and good The developed semi-crystalline and amorphous fluorinated polyimides have high transition temperatures and good thermal stability. Polyimides derived from 4-BDAF and trimellitic anhydride (PMDA) are semi-crystalline and have a melting point of 472°C. Addition of 6F dianhydride (2,2′-bis(3,4-dicarboxyphenyl)hexafluoropropane dianhydride, 6FDA) as a copolymer monomer to the PMDA/4-BDAF polyimides lowers the melting point to 440°C. The melting point of the polyimides is reduced to 440°C by using 1,1-bis(4-aminophenyl)-1 Polyimides based on 1,1-bis(4-aminophenyl)-1-phenyl-2,2,2-trifluoroethane (3F diamine, 3FDAM) are soluble and amorphous. The glass transition temperature of PMDA/3FDAM-based polyimides exceeds 420°C. These fluoropolyimide systems are currently being investigated as candidates for high-temperature applications[1].
Uses2,2-BIS[4-(4-AMINOPHENOXY)PHENYL]HEXAFLUOROPROPANE is used for the preparation of a polyimide material.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
Compound notes
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