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CAS No.: | 13080-86-9 |
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Name: | 4,4'-(4,4'-Isopropylidenediphenyl-1,1'-diyldioxy)dianiline |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C27H26N2O2 |
Molecular Weight: | 410.516 |
Synonyms: | 2,2-Bis[p-(4-aminophenoxy)phenyl]propane;4,4'-[Isopropylidenebis(1,4-phenylene)dioxy]dianiline;BAPP;Bisphenol Abis(4-aminophenyl) ether;2,2-Bis[4-(4-aminophenoxy)phenyl]propane;Aniline,4,4'-[isopropylidenebis(p-phenyleneoxy)]di- (7CI,8CI); |
EINECS: | 235-985-8 |
Density: | 1.178 g/cm3 |
Melting Point: | 127-130 °C |
Boiling Point: | 587.1 °C at 760 mmHg |
Flash Point: | 322.8 °C |
Solubility: | Very slightly soluble in water. Soluble in acetone, Dimethyl sulfoxide(DMSO). |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36 |
PSA: | 70.50000 |
LogP: | 7.92390 |
2,2-bis(4-(4-nitrophenoxy)phenyl)propane
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
Conditions | Yield |
---|---|
With Ni-B/C; hydrazine hydrate In ethanol at 45 - 75℃; for 2h; Reagent/catalyst; | 98.2% |
With palladium on activated charcoal; hydrogen In ethyl acetate at 20℃; under 2844.39 Torr; for 24h; | 95% |
With palladium on activated charcoal; hydrogen In ethyl acetate at 20℃; under 2844.39 Torr; for 24h; | 95% |
2,2-bis(4-(4-nitrophenoxy)phenyl)propane
hydrazine hydrate
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
Conditions | Yield |
---|---|
Stage #1: 2,2-bis[4-(4-nitrophenoxy)phenyl]propane With palladium 10% on activated carbon In ethanol at 50℃; Reflux; Stage #2: hydrazine hydrate In ethanol at 80 - 90℃; for 3h; | 85% |
BPA
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: Na2CO3 2: Zn, AcOH View Scheme | |
Multi-step reaction with 2 steps 1: potassium carbonate; N,N-dimethyl-formamide / 12 h / Reflux 2: palladium 10% on activated carbon; hydrazine / ethanol; water / 12.5 h / 85 °C / Reflux View Scheme | |
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 24 h / 20 °C 2: palladium on activated charcoal; hydrogen / ethyl acetate / 24 h / 20 °C / 2844.39 Torr View Scheme | |
Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 48 h / 130 °C / Inert atmosphere 2.1: palladium 10% on activated carbon / ethanol / 2 h / 80 - 90 °C / Inert atmosphere 2.2: 48 h / Reflux View Scheme | |
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 24 h / 20 °C / Inert atmosphere 2: palladium on activated charcoal; hydrogen / ethyl acetate / 24 h / 20 °C / 2844.39 Torr View Scheme |
4-chlorobenzonitrile
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: Na2CO3 2: Zn, AcOH View Scheme | |
Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 48 h / 130 °C / Inert atmosphere 2.1: palladium 10% on activated carbon / ethanol / 2 h / 80 - 90 °C / Inert atmosphere 2.2: 48 h / Reflux View Scheme |
4-Fluoronitrobenzene
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 24 h / 20 °C 2: palladium on activated charcoal; hydrogen / ethyl acetate / 24 h / 20 °C / 2844.39 Torr View Scheme | |
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 24 h / 20 °C / Inert atmosphere 2: palladium on activated charcoal; hydrogen / ethyl acetate / 24 h / 20 °C / 2844.39 Torr View Scheme |
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran at 25 - 45℃; for 6.5h; Inert atmosphere; | 99% |
1,3-bis(4-bromobenzoyl)-5-tert-butylbenzene
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
Conditions | Yield |
---|---|
With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; lithium chloride; sodium t-butanolate; tris(dibenzylideneacetone)dipalladium (0) In various solvent(s) at 165℃; Hartwig-Buchwald reaction; | 98% |
1,3-bis(4-bromobenzoyl)-5-tert-butylbenzene
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
Conditions | Yield |
---|---|
With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; lithium chloride; sodium t-butanolate; tris(dibenzylideneacetone)dipalladium (0) In various solvent(s) at 100 - 165℃; Hartwig-Buchwald reaction; | 96% |
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
salicylaldehyde
9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide
P-BAPP-HB
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 20℃; for 12h; | 95% |
2,2-bis-{4-(4-aminophenoxy)phenyl}propane
2-hydroxynaphthalene-1-carbaldehyde
1,1'-{(propane-2,2-diyl)bis[(1,4-phenylene)oxy(1,4-phenylene)iminomethyl]}bis(2-naphthol)
Conditions | Yield |
---|---|
With formic acid In methanol; dichloromethane Reflux; | 95% |
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The IUPAC name of 4,4'-(4,4'-Isopropylidenediphenyl-1,1'-diyldioxy)dianiline is 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline. With the CAS registry number 13080-86-9, it is also named as 2,2'-Bis(4-aminophenoxyphenyl)propane. The product's categories are Organics; Miscellaneous; Bisphenol A type Compounds (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research, and the other registry number is 158066-25-2. In addition, its molecular formula is C27H26N2O2 and molecular weight is 410.51.
The other characteristics of this product can be summarized as: (1)EINECS: 235-985-8; (2)ACD/LogP: 5.19; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 5.01; (5)ACD/LogD (pH 7.4): 5.18; (6)ACD/BCF (pH 5.5): 3422.21; (7)ACD/BCF (pH 7.4): 5127.43; (8)ACD/KOC (pH 5.5): 10491.47; (9)ACD/KOC (pH 7.4): 15719.17; (10)#H bond acceptors: 4; (11)#H bond donors: 4; (12)#Freely Rotating Bonds: 8; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 125.76 cm3; (15)Molar Volume: 348.4 cm3; (16)Surface Tension: 49.3 dyne/cm; (17)Density: 1.178 g/cm3; (18)Flash Point: 322.8 °C; (19)Melting Point: 127-130 °C; (20)Enthalpy of Vaporization: 87.67 kJ/mol; (21)Boiling Point: 587.1 °C at 760 mmHg; (22)Vapour Pressure: 9.1E-14 mmHg at 25 °C.
Uses of 4,4'-(4,4'-Isopropylidenediphenyl-1,1'-diyldioxy)dianiline: it can react with benzene-1,4-dicarbaldehyde to get C70H56N4O4.
This reaction needs chlorobenzene at temperature of 20 °C for 18 hours. The yield is 90 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)SMILES: O(c1ccc(cc1)C(c3ccc(Oc2ccc(N)cc2)cc3)(C)C)c4ccc(cc4)N
(2)InChI: InChI=1/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3
(3)InChIKey: KMKWGXGSGPYISJ-UHFFFAOYAK
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD | skin | > 8gm/kg (8000mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0533991, |
rat | LD50 | oral | 308mg/kg (308mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0533991, |