4-(1,2,4-Triazol-1-ylmethyl)benzonitrile

HCID 7537616CAS 112809-25-3

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Grundinformationen

Standard-SMILES: N#Cc1ccc(Cn2cncn2)cc1
InChIKey: HQLYWHSJALKYOV-UHFFFAOYSA-N
Summenformel: C10H8N4
Durchschnittliche Molmasse: 184,2 g/mol
Monoisotopische Masse: 184,07489627

Namen und Bezeichner

Bevorzugter Name: 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
IUPAC: 4-(1,2,4-triazol-1-ylmethyl)benzonitrile
Englischer Name: 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile
Summenformel: C10H8N4
Molmasse: 184.2

Namen und Synonyme

4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile4-(1,2,4-triazol-1-ylmethyl)benzonitrileRefChem:510120601-203-2112809-25-34-((1H-1,2,4-triazol-1-yl)methyl)benzonitrileLetrozole Impurity C4-(1H-1,2,4-Triazolylmethyl)benzonitrile1-(4-cyanobenzyl)-1,2,4-triazoleMFCD073680164-[(1h-1,2,4-triazol-1-yl)methyl]benzonitrileBenzonitrile, 4-(1H-1,2,4-triazol-1-ylmethyl)-

Weitere Namen anzeigen

DK7421Letrozole Impurity 4Letrozole EP Impurity CINTERMEDIATE OF LETROZOLE4-1-(1,2,4-Triazolyl)-methyl-benzonitril4-(1,2,4-triazol-3-ylMethyl)benzonitrile4-[1,2,4]Triazol-1-ylmethyl-benzonitrile

4-[(1,2,4-triazol-1-yl)methyl]benzonitrileCHEMBL18250204-(1,2,4-triazolylmethyl)benzenecarbonitrileBPS74SKX8K4-[1-(1,2,4-triazolyl)methyl]-benzontrileorb3029583SCHEMBL2285580PDK0028

Datenbank-Bezeichner

CAS: 112809-25-3
PubChem CID: 7537616
ChEMBL: CHEMBL1825020
UNII: BPS74SKX8K
EC Number: 601-203-2
Nikkaji: J3.396.392K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 54,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 224

Physikochemische Eigenschaften

Schmelzpunkt: 69 °C · 69 °C
Siedepunkt: 412.1 · 412.1±55.0 °C(Predicted)
Dichte: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.52 · 2.52±0.10(Predicted)
Farbe: White
InChI: InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
InChIKey: HQLYWHSJALKYOV-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CN2C=NC=N2)C=C1
CAS Datenbank: 112809 · 112809-25-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, 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.