3-Aminobenzylalkohol

3-Aminobenzyl alcohol

HCID 80293CAS 1877-77-6

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Grundinformationen

Standard-SMILES: Nc1cccc(CO)c1
InChIKey: OJZQOQNSUZLSMV-UHFFFAOYSA-N
Summenformel: C7H9NO
Durchschnittliche Molmasse: 123,15 g/mol
Monoisotopische Masse: 123,06841391

Namen und Bezeichner

Bevorzugter Name: 3-Aminobenzyl alcohol
IUPAC: (3-aminophenyl)methanol
Lokaler Name: 3-Aminobenzylalkohol
Englischer Name: 3-Aminobenzylalcohol
Summenformel: C7H9NO
Molmasse: 123.15

Namen und Synonyme

3-Aminobenzyl alcohol1877-77-6M-AMINOBENZYL ALCOHOL3-(Hydroxymethyl)anilineBenzenemethanol, 3-amino-3-Aminobenzenemethanolm-AminophenylcarbinolUNII-KN96ABQ0SPKN96ABQ0SPEINECS 217-514-8NSC 62359BRN 2205844

Weitere Namen anzeigen

CHEMPER 4012010m-amino-benzylalcoho3-Aminobenzyl alcohoBenzocaine impurity F3-amniobenzyl alcoholTetracaine Impurity 83-Hydrozymethylaniline

NSC-62359(3-(HYDROXYMETHYL)PHENYL)AMINEAMINOBENZYL ALCOHOL, 3-DTXSID201720764-13-00-01770 (Beilstein Handbook Reference)RefChem:92962DTXCID1094567Benzenemethanol, 3-amino-(9CI)

Datenbank-Bezeichner

CAS: 1877-77-6
PubChem CID: 80293
DTXSID: DTXSID20172076
ChEMBL: CHEMBL4066403
UNII: KN96ABQ0SP
EC Number: 217-514-8
Nikkaji: J7.797F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 46,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 85

Experimentelle und physikochemische Eigenschaften

LogP-0.05

Physikochemische Eigenschaften

Schmelzpunkt: 92 · 92-95 °C (lit.)
Siedepunkt: 229.26 °C · 229.26°C (rough estimate)
Dichte: 1.0877 · 1.0877 (rough estimate)
Brechungsindex: 1.538 · 1.5380 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Fine Crystalline Powder
pka: 14.46 · 14.46±0.10(Predicted)
Farbe: Beige or gray-beige to brown
Wasserlöslichkeit: Soluble in water.
BRN: 2205844 · 2205844
InChI: InChI=1S/C7H9NO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5,8H2
InChIKey: OJZQOQNSUZLSMV-UHFFFAOYSA-N
SMILES: C1(CO)=CC=CC(N)=C1
CAS Datenbank: 1877 · 1877-77-6(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzenemethanol, 3-amino-(1877-77-6)

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzenemethanol, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 8-10-23
wgk: 3
ridadr: UN2811
hs_code: 29221980
RTECS-Nr.: DN3154450
risk_code: 36/37/38-20/21/22-22
hazard_code: Xi,Xn
hazard_note: Irritant/Harmful
safety_code: 26-37/39-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Aminobenzyl alcohol, is used as a reagent in the synthesis of quinone analogs as dynamin GTPase inhibitors. Also used as a reagent in the synthesis of pyrrolo[2,1-f][1,2,4]triazines as novel hedgehog signaling pathway inhibitors.