3-Chlor-1H-indazol

3-Chloro-1H-indazole

HCID 95894CAS 29110-74-5

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Grundinformationen

Standard-SMILES: Clc1[nH]nc2ccccc12
InChIKey: QPHAGNNWDZSKJH-UHFFFAOYSA-N
Summenformel: C7H5ClN2
Durchschnittliche Molmasse: 152,584 g/mol
Monoisotopische Masse: 152,01412584

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-1H-indazole
IUPAC: 3-Chloro-2H-indazole
Lokaler Name: 3-Chlor-1H-indazol
Englischer Name: 3-Chloro-1H-indazole
Summenformel: C7H5ClN2
Molmasse: 152.58

Namen und Synonyme

3-CHLOROINDAZOLETIMTEC-BB SBB0040513-Chloro-1H-indazole3-chloro-2H-indazole3-Chloroindazole 97%1H-Indazole, 3-chloro-3-Chloro-1H-indazole,99%3-CHLORO-1H-INDAZOLE 99%3-Chloro-1H-Indazole,>97%

Datenbank-Bezeichner

CAS: 29110-74-5
PubChem CID: 95894
DTXSID: DTXSID60183363
ChEMBL: CHEMBL596385
UNII: UYV55A79UH
EC Number: 249-444-9
Nikkaji: J1.724.124I、J250.768D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 149 °C · 149 °C (subl.)(lit.)
Siedepunkt: 250.67 °C · 250.67°C (rough estimate)
Dichte: 1.2763 · 1.2763 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Inert atmosphere,Room Temperature
pka: 11.93 · 11.93±0.40(Predicted)
Aggregatzustand: Fluffy Powder
Farbe: Almost white to light beige
InChI: InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
InChIKey: QPHAGNNWDZSKJH-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(Cl)=N1
CAS Datenbank: 29110 · 29110-74-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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.