4,4'-(Sulfonylbis(4,1-phenyleneoxy))bis(benzenamine)
Basic information
- CAS
13080-89-2- Standard SMILES
Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1- InChIKey
UTDAGHZGKXPRQI-UHFFFAOYSA-N- Molecular formula
- C24H20N2O4S
- Average molar mass
- 432.5 g/mol
- Monoisotopic mass
- 432.1143783
Names & identifiers
- Preferred name
- 4,4'-(Sulfonylbis(4,1-phenyleneoxy))bis(benzenamine)
- IUPAC
- 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline
- English name
- Bis[4-(4-aminophenoxy)phenyl]sulfone
- Molecular formula
- C24H20N2O4S
- Molecular weight
- 432.49
Names & synonyms
13080-89-2Bis[4-(4-aminophenoxy)phenyl]sulfoneBenzenamine, 4,4'-[sulfonylbis(4,1-phenyleneoxy)]bis-APPS compoundBis(4-(4-aminophenoxy)phenyl)sulfonePR45R88ZGBBenzenamine, 4,4'-(sulfonylbis(4,1-phenyleneoxy))bis-DTXSID10653444,4'-[Sulfonylbis(4,1-phenyleneoxy)]bis[benzenamine]4,4'-(Sulfonylbis(4,1-phenyleneoxy))bis(benzenamine)RefChem:506502DTXCID2033996
Show more names
BAPSsulfonyldiamineBisaminophenoxyphenylsulfone4,4'-bis(4-aminophenoxy)dibenzene4,4'-sulfonylbis(p-phenoxyaniline)Bisphenol S bis(4-aminophenyl) ether4,4'-Bis(4-aminophenoxy)phenyl sulfone4,4'-Bis(Aminophenoxy) Diphenyl Sulfone
235-986-34,4'-((Sulfonylbis(4,1-phenylene))bis(oxy))dianilineBis[4-(4-aminophenoxy)phenyl] SulfoneSulfonyl diamine4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]anilineBis(4-aminophenoxyphenyl)sulfoneMFCD000391554,4'-Sulfonylbis(4-phenyleneoxy)dianiline
Database identifiers
- CAS
13080-89-2- PubChem CID
- 25689
- DTXSID
DTXSID1065344- UNII
- PR45R88ZGB
- EC Number
- 235-986-3
- Nikkaji
- J33.853B
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 585
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 195 °C · 195 °C
- Boiling point
- 655.3 · 655.3±55.0 °C(Predicted)
- Density
- 1.2136 · 1.2136 (rough estimate)
- refractive index
- 1.651 · 1.6510 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Acetone
- form
- powder to crystal
- pka
- 4.54 · 4.54±0.10(Predicted)
- color
- White to Light yellow
- InChI
- InChI=1S/C24H20N2O4S/c25-17-1-5-19(6-2-17)29-21-9-13-23(14-10-21)31(27,28)24-15-11-22(12-16-24)30-20-7-3-18(26)4-8-20/h1-16H,25-26H2
- InChIKey
- UTDAGHZGKXPRQI-UHFFFAOYSA-N
- SMILES
- S(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)(=O)=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- BY8955000
- ridadr
- 2811
- hs_code
- 2930.90.2900
- Toxicity
- rabbit,LD50,skin,560mg/kg (560mg/kg),Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301+H311-H315-H319
- Precautionary statements
- P264-P270-P280-P301+P310+P330-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4,4'-[sulfonylbis(4,1-phenyleneoxy)]bis-: ACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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