2-Benzylaminoethanol

Benzylethanolamine

HCID 4348CAS 104-63-2

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Grundinformationen

Standard-SMILES: OCCNCc1ccccc1
InChIKey: XNIOWJUQPMKCIJ-UHFFFAOYSA-N
Summenformel: C9H13NO
Durchschnittliche Molmasse: 151,21 g/mol
Monoisotopische Masse: 151,09971404

Überblick

N-Benzylethanolamine is an aromatic amine.

Namen und Bezeichner

Bevorzugter Name: Benzylethanolamine
IUPAC: 2-(benzylamino)ethanol
Lokaler Name: 2-Benzylaminoethanol
Englischer Name: N-Benzylethanolamine
Summenformel: C9H13NO
Molmasse: 151.21

Namen und Synonyme

N-Benzylethanolamine2-(Benzylamino)ethanol104-63-2BenzylaminoethanolBenzylethanolamineEthanol, 2-[(phenylmethyl)amino]-N-BenzylaminoethanolEthanol, 2-(benzylamino)-Benzyl ethanolamineDTXSID104435648121MS9JMEthanol, 2-((phenylmethyl)amino)-

Weitere Namen anzeigen

NBEA2-(Phenylmethyl)amino-ethanolNBZEABCL8BLYST2KIAA1544TIMTEC-BB SBB004062

NSC-60267NSC-11271NSC-177008DTXCID9024356RefChem:829234203-221-22-Benzylaminoethanol2-(Benzylamino)Ethan-1-Ol

Datenbank-Bezeichner

CAS: 104-63-2
PubChem CID: 4348
DTXSID: DTXSID1044356
ChEMBL: CHEMBL119890
ChEBI: CHEBI:194998
UNII: 48121MS9JM
EC Number: 203-221-2
Nikkaji: J149.805C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 89,6

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Ethanolamines

Vapor Pressure0.000372 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Collision Cross Section134.9 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1044356]

Physikochemische Eigenschaften

Schmelzpunkt: -30 ℃ · -30℃
Siedepunkt: 153 · 153-156 °C12 mm Hg(lit.)
Dichte: 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.543(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 162 g/l · 162g/l (calculated)
Aggregatzustand: Liquid
pka: 14.59 · 14.59±0.10(Predicted)
Farbe: Clear colorless to light yellow
Wasserlöslichkeit: MISCIBLE
BRN: 775164 · 775164
InChI: 1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKey: XNIOWJUQPMKCIJ-UHFFFAOYSA-N
SMILES: OCCNCc1ccccc1
CAS Datenbank: 104 · 104-63-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · Ethanol, 2-[(phenylmethyl)amino]-(104-63-2)
EPA chemische Informationen: 2 · Ethanol, 2-[(phenylmethyl)amino]- (104-63-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (42.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 14 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Ethanol, 2-[(phenylmethyl)amino]-

Status: Active Update: 18-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20031

Ethanol, 2-(phenylmethyl)amino-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Ethanolamine.

Hazard Classes and CategoriesSkin Corr. 1A (42.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29221980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationEthanol, 2-[(phenylmethyl)amino]-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenHas Pharmaceutical applications. N-Benzylethanolamine is used in the synthesis of imidazoles as potent calcitonin (CGRP) antagonists. Also it aids in the preparation of benzofused hydroxamix acids, as useful fragments for the synthesis of histone deacetylase inhibitors.