4,4'-[Isopropylidenbis(4,1-phenylenoxy)]dianilin

4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline

HCID 83119CAS 13080-86-9

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Grundinformationen

Standard-SMILES: CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
InChIKey: KMKWGXGSGPYISJ-UHFFFAOYSA-N
Summenformel: C27H26N2O2
Durchschnittliche Molmasse: 410,5 g/mol
Monoisotopische Masse: 410,19942807

Namen und Bezeichner

Bevorzugter Name: 4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline
IUPAC: 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
Lokaler Name: 4,4'-[Isopropylidenbis(4,1-phenylenoxy)]dianilin
Englischer Name: 2,2-Bis[4-(4-aminophenoxy)phenyl]propane
Summenformel: C27H26N2O2
Molmasse: 410.51

Namen und Synonyme

2,2-Bis[4-(4-aminophenoxy)phenyl]propaneBenzenamine, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-DTXSID50516504,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianilineDTXCID9030202Benzenamine, 4,4'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-4,4'-[isopropylidenebis(4,1-phenyleneoxy)]dianiline2,2-bis(4-(4-aminophenoxy)phenyl)propaneRefChem:506488235-985-813080-86-94,4'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))dianiline

Weitere Namen anzeigen

BAPP4,4′-(4,4′-Isopropylidenediphenyl-1,1′-Diyldioxy)Dianiline4-BAPOPP4,4'-(4,4'-IsopropylBisphenol A bis(4-aminophenyl) ether2,2’-bis(4-aminophenoxyphenyl)propane2,2'-Bis(4-aminophenoxyphenyl) propane

4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline4,4'-(4,4'-Isopropylidenediphenyl-1,1'-diyldioxy)dianiline158066-25-2MFCD000391524-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline2,2'-Bis(4-aminophenoxyphenyl) propane (BAPP)4,4'-Isopropylidenebis[(4-aminophenoxy)benzene]4,4/'-(4,4/'-Isopropylidenediphenyl-1,1/'-diyldioxy)dianiline

Datenbank-Bezeichner

CAS: 13080-86-9
PubChem CID: 83119
DTXSID: DTXSID5051650
ChEMBL: CHEMBL3561460
EC Number: 235-985-8
Nikkaji: J92.430J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,4
Polarare Oberfläche (TPSA): 70,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 31
Formalladung: 0
Komplexität: 475

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section199.3 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5051650]

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-130 °C(lit.)
Siedepunkt: 587.1 · 587.1±50.0 °C(Predicted)
Dichte: 1.178 · 1.178±0.06 g/cm3(Predicted)
Dampfdruck: 0 · 0-0Pa at 20-25℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 5.16 · 5.16±0.10(Predicted)
Aggregatzustand: Solid:particulate/powder
Wasserlöslichkeit: Very slightly soluble in water. Soluble in acetone, Dimethyl sulfoxide(DMSO).
Henry's Law Constant: 2 · 2.0×108 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/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
InChIKey: KMKWGXGSGPYISJ-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)C
LogP: 4.3 · 4.3-4.9 at 35℃ and pH7
CAS Datenbank: 13080 · 13080-86-9(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzenamine, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis- (13080-86-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 71 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Hazard Traits - Bioaccumulation; Environmental Persistence

Status: Active Update: 30-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23308

2,2-Bis[4-(4-aminophenoxy)phenyl]propane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (100%)