4-Carboxy-1,2,3-triazole

HCID 140120CAS 16681-70-2

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Grundinformationen

Standard-SMILES: O=C(O)c1cn[nH]n1
InChIKey: GTODOEDLCNTSLG-UHFFFAOYSA-N
Summenformel: C3H3N3O2
Durchschnittliche Molmasse: 113,076 g/mol
Monoisotopische Masse: 113,02252634

Namen und Bezeichner

Bevorzugter Name: 4-Carboxy-1,2,3-triazole
IUPAC: 2H-1,2,3-Triazole-4-carboxylic acid
Englischer Name: 1,2,3-TRIAZOLE-4-CARBOXYLIC ACID
Summenformel: C3H3N3O2
Molmasse: 113.07

Namen und Synonyme

1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID1H-1,2,3-Triazole-5-carboxylic acidSKL571Fluorescein Impurity 85-Carboxy-1,2,3-triazole2H-triazole-4-carboxylic acid1,2,3-TRIAZOLE-5-CARBOXYLIC ACID1,2,3-TRIAZOLE-4-CARBOXYLIC ACID1H-1,2,3-Triazol-5-carboxylic acid3H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID

Datenbank-Bezeichner

CAS: 16681-70-2
PubChem CID: 140120
DTXSID: DTXSID80168192
EC Number: 689-203-9
Nikkaji: J2.822.812K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 78,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 105

Physikochemische Eigenschaften

Schmelzpunkt: 213 °C · 213 °C(Solv: water (7732-18-5))
Siedepunkt: 446.2 · 446.2±18.0 °C(Predicted)
Dichte: 1.694 · 1.694±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 1 · pK1:3.22;pK2:8.73 (25°C)
InChI: 1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
InChIKey: GTODOEDLCNTSLG-UHFFFAOYSA-N
SMILES: OC(=O)c1c[nH]nn1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (25%): 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 (75%): 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 4 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.