4-Hydroxybenzylamine
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Grundinformationen
- CAS
696-60-6- Standard-SMILES
NCc1ccc(O)cc1- InChIKey
RQJDUEKERVZLLU-UHFFFAOYSA-N- Summenformel
- C7H9NO
- Durchschnittliche Molmasse
- 123,15 g/mol
- Monoisotopische Masse
- 123,06841391
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 StruktureigenschaftenWird ergänzt
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 46,3 Ų
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
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
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
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