4-Hydroxybenzylamine (HCID 97472)

Überblick

4-Hydroxybenzylamine is an aromatic amine.

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxybenzylamine
IUPAC: 4-(aminomethyl)phenol
Englischer Name: 4-Hydroxybenzylamine
Summenformel: C7H9NO
Molmasse: 123.15

Namen und Synonyme

4-Hydroxybenzylamine4-(aminomethyl)phenol696-60-6para-HydroxybenzylaminePhenol, 4-(aminomethyl)-NSC-1257207J7F85B7BIDTXSID00219872RefChem:99287DTXCID50142363671-027-94-Aminomethyl-phenol

Weitere Namen anzeigen

AI320348AI3 20348AI3-20348NSC 125720RARECHEM AL BW 0048Bisoprolol Impurity 26

4-hydroxybenzyl amineMFCD008704994-(Aminomethyl)-Phenol4-HOBAp-hydroxybenzylamineP-(AMINOMETHYL)PHENOSCHEMBL63123CHEMBL202519

Datenbank-Bezeichner

CAS: 696-60-6
PubChem CID: 97472
DTXSID: DTXSID00219872
ChEMBL: CHEMBL202519
ChEBI: CHEBI:173335
UNII: 7J7F85B7BI
EC Number: 671-027-9
Nikkaji: J765.581I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 46,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 77

Experimentelle und physikochemische Eigenschaften

Melting Point114 - 115 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 123 · 123-128 °C
Siedepunkt: 262.4 · 262.4±15.0 °C(Predicted)
Dichte: 1.141 · 1.141±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: DMSO (Slightly), Water (Slightly, Heated)
pka: 8.93 · 8.93±0.26(Predicted)
Aggregatzustand: Powder
Farbe: Off-white to pale yellow
InChI: InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
InChIKey: RQJDUEKERVZLLU-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(CN)C=C1
LogP: 0.35 · 0.350 (est)
CAS Datenbank: 696 · 696-60-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2735
hs_code: 29214990
risk_code: 34-36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT, CORROSIVE
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen · 2 Einträge

Beschreibung4-HOBA is an isomer of the isoketal scavenger 2-HOBA that has reduced efficacy as an isoketal scavenger. Unlike 2-HOBA, 4-HOBA has no effect on hypertension induced by angiotensin II in mice. 4-HOBA has been used as a negative control for the activity of 2-HOBA and related compounds in a mouse model of hypertension.

Verwenden4-Hydroxybenzylamine (cas# 696-60-6) is a compound useful in organic synthesis.

Darstellung · 1 Eintrag

synthetischeSynthesis of 4-Hydroxybenzylamine:Ammonia is passed into 500 ml of ethanol at 10° C. until saturation is reached, 122.1 g=1 mole of p-hydroxybenzaldehyde, 20 g of Raney nickel and 0.1 ml of concentrated sulfuric acid are added and the mixture is stirred in an autoclave for 6 hours at room temperature and under a hydrogen pressure of 100 atmospheres. After releasing the pressure, the catalyst is filtered off and the filtrate is boiled up with active charcoal, filtered and concentrated. The residue is recrystallized from a mixture of ethanol and ether. This gives 104 g (85% of theory), melting point: 104° C.Literature source US04391805