4-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde

HCID 2760606

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Grundinformationen

CAS: 74815-22-8
Standard-SMILES: O=Cc1ccc(-c2nn[nH]n2)cc1
InChIKey: SRGPTCYCHZMFOR-UHFFFAOYSA-N
Summenformel: C8H6N4O
Durchschnittliche Molmasse: 174,16 g/mol
Monoisotopische Masse: 174,05416083

Namen und Bezeichner

Bevorzugter Name: 4-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde
IUPAC: 4-(2H-tetrazol-5-yl)benzaldehyde
Englischer Name: 4-(1H-Tetrazol-5-yl)benzaldehyde
Summenformel: C8H6N4O
Molmasse: 174.16

Namen und Synonyme

4-(1H-1,2,3,4-Tetrazol-5-Yl)BenzaldehydeRefChem:510439673-369-474815-22-84-(1H-Tetrazol-5-yl)Benzaldehyde4-(2H-tetrazol-5-yl)benzaldehyde4-(2H-Tetrazol-5-yl)-benzaldehyde4-(2H-1,2,3,4-tetrazol-5-yl)benzaldehydeMFCD01311033CHEMBL39105454-(1H-1,2,3,4-tetraazol-5-yl)benzaldehydeBenzaldehyde, 4-(1H-tetrazol-5-yl)-

Weitere Namen anzeigen

4-(5-TETRAZOLYL)-BENZALDEHYDE4 - (1H tetrazolyl) benzaldehyde4-(1H-Tetraazol-5-yl)benzaldehydeBenzaldehyde, 4-(2H-tetrazol-5-yl)-

SCHEMBL5917SCHEMBL3604134-(Tetrazol-5-yl)-benzaldehyde4-(Tetrtazole-5-yl)benzaldehydeDTXSID90375259SRGPTCYCHZMFOR-UHFFFAOYSA-N4-(tetra-zol-5-yl)-benzaldehydeALBB-000092

Datenbank-Bezeichner

CAS: 74815-22-8
PubChem CID: 2760606
DTXSID: DTXSID90375259
ChEMBL: CHEMBL3910545
EC Number: 673-369-4
Nikkaji: J1.303.393E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 71,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-184 °C
Siedepunkt: 409 · 409.0±47.0 °C(Predicted)
Dichte: 1.4 · 1.400±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 3.78 · 3.78±0.10(Predicted)
InChI: 1S/C8H6N4O/c13-5-6-1-3-7(4-2-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
InChIKey: SRGPTCYCHZMFOR-UHFFFAOYSA-N
CAS Datenbank: 74815 · 74815-22-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): 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, 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 6 reports by companies from 3 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.