4-(Phenylamino)phenol

4-Hydroxydiphenylamine

HCID 31208CAS 122-37-2

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Grundinformationen

Standard-SMILES: Oc1ccc(Nc2ccccc2)cc1
InChIKey: JTTMYKSFKOOQLP-UHFFFAOYSA-N
Summenformel: C12H11NO
Durchschnittliche Molmasse: 185,22 g/mol
Monoisotopische Masse: 185,08406397

Überblick

4-Hydroxydiphenylamine is primary aromatic intermediate in the degradation of 6PPD.

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxydiphenylamine
IUPAC: 4-anilinophenol
Lokaler Name: 4-(Phenylamino)phenol
Englischer Name: 4-Hydroxydiphenylamine
Summenformel: C12H11NO
Molmasse: 185.22

Namen und Synonyme

4-Hydroxydiphenylamine4-(phenylamino)phenol4-Anilinophenolp-AnilinophenolPhenol, 4-(phenylamino)-p-Hydroxydiphenylaminep-Oxydiphenylamine4-PhenylaminophenolN-Phenyl-p-aminophenolPhenyl-p-aminophenolp-HydroxydifenylaminVTI 1

Weitere Namen anzeigen

4-Oxydiphenylaminevti1VTI2VTI1LVTI1L1v-SNAREvti1-rp1VTI1-LIKE

Phenol, p-anilino-Diphenylamine, 4-hydroxy-p-(Phenylamino)phenolpara-HydroxydifenylaminN-(4-hydroxyphenyl)anilinep-Hydroxydifenylamin [Czech]NSC 1543para-Hydroxydifenylamin [Czech]

Datenbank-Bezeichner

CAS: 122-37-2
PubChem CID: 31208
DTXSID: DTXSID5037739
ChEMBL: CHEMBL1885160
ChEBI: CHEBI:233240
UNII: AYK489T98N
EC Number: 204-538-9
Nikkaji: J5.354F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 158

Experimentelle und physikochemische Eigenschaften

PesticidesPesticide (4-Hydroxydiphenylamine) -> USDA PDB

LogP2.82

Melting Point73 °C

Physical DescriptionSolid

Collision Cross Section140.4 Å² [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5037739]

Physikochemische Eigenschaften

Schmelzpunkt: 67 · 67-73°C
Siedepunkt: 190 °C · 190°C
Dichte: 1.0936 · 1.0936 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
Flammpunkt: 209 °C · 209°C
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: 10 mg/mlPBS · Ethanol: Soluble: =10 mg/mlPBS (pH 7.2): Soluble: =10 mg/ml
Aggregatzustand: powder to lump
pka: 10.46 · 10.46±0.13(Predicted)
Farbe: Gray, solid leaflets
BRN: 511942 · 511942
InChI: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H
InChIKey: JTTMYKSFKOOQLP-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(NC2=CC=CC=C2)C=C1
CAS Datenbank: 122 · 122-37-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · Phenol, 4-(phenylamino)-(122-37-2)
EPA chemische Informationen: 4 · Phenol, 4-(phenylamino)- (122-37-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 11.4% (13 of 114) of reports.

Danger

H312 (36%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 114 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Phenol, 4-(phenylamino)-

Status: Active Update: 18-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22038

Hazard Classes and CategoriesAcute Tox. 4 (36%)

Sicherheitsdaten

tsca: TSCA listed
ridadr: UN2811
hs_code: 29222990
RTECS-Nr.: SJ6950000
risk_code: 37/38-41-22-21
Toxizität: LD50 oral in rat: 3300mg/kg
hazard_code: Xn
safety_code: 26-36/37/39-36/39
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

General Manufacturing InformationPhenol, 4-(phenylamino)-: ACTIVE

Anwendungen

Verwenden4-Hydroxydiphenylamine is used as a reactant in the preparation of iron methylisopropylglyoxime dimethylpyridine/dimethylaminopyridine/phenylaminophenol/imidazolidone complexes.