4-Iod-1H-pyrazol

4-Iodopyrazole

HCID 77022CAS 3469-69-0

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Grundinformationen

Standard-SMILES: Ic1cn[nH]c1
InChIKey: LLNQWPTUJJYTTE-UHFFFAOYSA-N
Summenformel: C3H3IN2
Durchschnittliche Molmasse: 193,97 g/mol
Monoisotopische Masse: 193,9340961

Überblick

4-iodopyrazole is a member of pyrazoles and an organoiodine compound.

Namen und Bezeichner

Bevorzugter Name: 4-Iodopyrazole
IUPAC: 4-iodo-1H-pyrazole
Lokaler Name: 4-Iod-1H-pyrazol
Englischer Name: 4-Iodopyrazole
Summenformel: C3H3IN2
Molmasse: 193.97

Namen und Synonyme

4-Iodopyrazole4-Iodo-1H-pyrazole3469-69-0F33UJD465QCHEBI:45260DTXSID30188244RefChem:524266DTXCID60110735222-434-11H-Pyrazole, 4-iodo-MFCD000052444-iodo-pyrazole

Weitere Namen anzeigen

4 - iodine pyrazole4-iodopyrazol4-Lodophrazole4-LODO PYRAZOLE4-iodopyrazole 4-4-Iodopyrazole>4-IODOPYRAZOLE 99%4-Iodopyrazole ,98%

4-iodo pyrazolePyrazole, 4-iodo4-iodo-1H-pyrazol4-Iodopyrazole, 99%CHEMBL1235546AKOS005168313AC-4433SB12748

Datenbank-Bezeichner

CAS: 3469-69-0
PubChem CID: 77022
DTXSID: DTXSID30188244
ChEMBL: CHEMBL1235546
ChEBI: CHEBI:45260
UNII: F33UJD465Q
EC Number: 222-434-1
Nikkaji: J216.139G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 48,1

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

LogP1.7

Melting Point108-110 °C

Physikochemische Eigenschaften

Schmelzpunkt: 108 · 108-110 °C (lit.)
Siedepunkt: 291.9 · 291.9±13.0 °C(Predicted)
Dichte: 2.335 · 2.335±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 12.99 · 12.99±0.50(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
Wasserlöslichkeit: Soluble in water.
InChI: InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey: LLNQWPTUJJYTTE-UHFFFAOYSA-N
SMILES: N1C=C(I)C=N1
CAS Datenbank: 3469 · 3469-69-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (91.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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 49 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.