4-(Imidazol-1-yl)benzylamine

HCID 14739888

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Grundinformationen

CAS: 65113-25-9
Standard-SMILES: NCc1ccc(-n2ccnc2)cc1
InChIKey: MACCCEHTOQDLIP-UHFFFAOYSA-N
Summenformel: C10H11N3
Durchschnittliche Molmasse: 173,21 g/mol
Monoisotopische Masse: 173,09529736

Namen und Bezeichner

Bevorzugter Name: 4-(Imidazol-1-yl)benzylamine
IUPAC: (4-imidazol-1-ylphenyl)methanamine
Englischer Name: 1-[4-(1H-Imidazol-1-yl)phenyl]methanamine
Summenformel: C10H11N3
Molmasse: 173.21

Namen und Synonyme

4-(Imidazol-1-yl)benzylamineRefChem:516205814-099-065113-25-91-[4-(1H-imidazol-1-yl)phenyl]methanamine(4-imidazol-1-ylphenyl)methanamine(4-(1H-imidazol-1-yl)phenyl)methanamine4-(1H-Imidazol-1-yl)benzylamine[4-(1H-imidazol-1-yl)phenyl]methanamineMFCD06213154(4-imidazolylphenyl)methylamineBenzenemethanamine, 4-(1H-imidazol-1-yl)-

Weitere Namen anzeigen

[4-(1-imidazolyl)phenyl]methanamine4-(1H-Imidazol-1-yl)benzylamine 95+%4-(1H-Imidazol-1-yl)benzenemethanamine[4-(1H-Imidazol-1-yl)phenyl]methylamine1-[4-(4-methyl-1H-imidazol-1-yl)phenyl]methanamine

P5N4-(1-imidazolyl)-benzylamineSCHEMBL1011668CHEMBL4551219SCHEMBL27606591SCHEMBL27678186DTXSID30563471MACCCEHTOQDLIP-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 65113-25-9
PubChem CID: 14739888
DTXSID: DTXSID30563471
ChEMBL: CHEMBL4551219
EC Number: 814-099-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 43,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 152

Physikochemische Eigenschaften

Siedepunkt: 345 · 345.0±25.0 °C(Predicted)
Dichte: 1.16 · 1.16±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Aggregatzustand: solid
pka: 8.84 · 8.84±0.10(Predicted)
InChI: 1S/C10H11N3/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H,7,11H2
InChIKey: MACCCEHTOQDLIP-UHFFFAOYSA-N
SMILES: NCc1ccc(cc1)-n2ccnc2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.