3,5-Dimethyl-4-iodo-1H-pyrazole

HCID 97115CAS 2033-45-6

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Grundinformationen

Standard-SMILES: Cc1n[nH]c(C)c1I
InChIKey: MZZXIXHKDJNBJQ-UHFFFAOYSA-N
Summenformel: C5H7IN2
Durchschnittliche Molmasse: 222,03 g/mol
Monoisotopische Masse: 221,9654

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethyl-4-iodo-1H-pyrazole
IUPAC: 4-iodo-3,5-dimethyl-1H-pyrazole
Englischer Name: 3,5-Dimethyl-4-iodopyrazole
Summenformel: C5H7IN2
Molmasse: 222.03

Namen und Synonyme

3,5-Dimethyl-4-iodo-1H-pyrazoleRefChem:486990622-388-63,5-Dimethyl-4-iodopyrazole2033-45-64-iodo-3,5-dimethyl-1H-pyrazole4-Iodo-3,5-dimethylpyrazole1H-Pyrazole, 4-iodo-3,5-dimethyl-Pyrazole, 3,5-dimethyl-4-iodo-MFCD00040247L2H8B6U6QJNSC-100887

Weitere Namen anzeigen

SALOR-INT L119644-1EALABOTEST-BB LT011485013,5-dimethyl-4-iodo-pyrazol3.5-Dimethyl-4-lodo pyrazole4-Iodo-3,5-dimethylpyrazole>4-IODO-3,5-DIMETHYL-1H-PYRAZOLE

NSC100887UNII-L2H8B6U6QJNCIOpen2_0067734-iodo-3,5-dimethyl pyrazole4-Iodo-3,5-dimethyl-pyrazoleSCHEMBL1205854CHEMBL5192672SCHEMBL27862930

Datenbank-Bezeichner

CAS: 2033-45-6
PubChem CID: 97115
DTXSID: DTXSID30174228
ChEMBL: CHEMBL5192672
UNII: L2H8B6U6QJ
EC Number: 622-388-6
Nikkaji: J1.345.163J

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: 8
Formalladung: 0
Komplexität: 86

Physikochemische Eigenschaften

Schmelzpunkt: 136 · 136-140 °C
Siedepunkt: 297.3 · 297.3±35.0 °C(Predicted)
Dichte: 1.92 · 1.920±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 14.11 · 14.11±0.50(Predicted)
Farbe: White to Almost white
InChI: 1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey: MZZXIXHKDJNBJQ-UHFFFAOYSA-N
SMILES: Cc1n[nH]c(C)c1I
CAS Datenbank: 2033 · 2033-45-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (95.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 41 reports by companies.；There are 3 notifications provided by 40 of 41 reports by companies with hazard statement code(s).；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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)；Eye Dam. 1 (95.1%)；STOT SE 3 (95.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29331990
RTECS-Nr.: UQ6517000
risk_code: 37/38-41
Toxizität: mouse,LD50,intraperitoneal,550mg/kg (550mg/kg),Farmakologiya i Toksikologiya Vol. 25, Pg. 27, 1962.
hazard_code: Xi
safety_code: 24/25-39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3