3-(4-chlorophenyl)-1H-pyrazole
Grundinformationen
- CAS
59843-58-2- Standard-SMILES
Clc1ccc(-c2ccn[nH]2)cc1- InChIKey
HLCXWJKNVWWWOF-UHFFFAOYSA-N- Summenformel
- C9H7ClN2
- Durchschnittliche Molmasse
- 178,62 g/mol
- Monoisotopische Masse
- 178,0297759
Namen und Bezeichner
- Bevorzugter Name
- 3-(4-chlorophenyl)-1H-pyrazole
- IUPAC
- 5-(4-chlorophenyl)-1H-pyrazole
- Englischer Name
- 3-(4-Chlorophenyl)pyrazole
- Summenformel
- C9H7ClN2
- Molmasse
- 178.62
Namen und Synonyme
3-(4-chlorophenyl)-1H-pyrazole59843-58-2DTXSID90351932RefChem:274483DTXCID80302998624-088-05-(4-chlorophenyl)-1H-pyrazole3-(4-Chlorophenyl)Pyrazole1H-Pyrazole, 3-(4-chlorophenyl)-MFCD00111881Maybridge4_004031SCHEMBL482367
Weitere Namen anzeigen
BUTTPARK 15\04-56TIMTEC-BB SBB0037603-(4-chlorophenyl)-2H-pyrazole3-(4-Chlorophenyl)pyrazole, 99+%4-(1H-Pyrazol-3-yl)chlorobenzene1-Chloro-4-(1H-pyrazol-3-yl)benzene
CHEMBL1549024HMS1532H05STK802573AKOS002675414IDI1_0328533-(4-Chlorophenyl)-1H-pyrazole, 97%SMR000310183SY014842
Datenbank-Bezeichner
- CAS
59843-58-2- PubChem CID
- 714291
- DTXSID
DTXSID90351932- ChEMBL
CHEMBL1549024- EC Number
- 624-088-0
- Nikkaji
- J1.923.936E、J2.845.762F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 28,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 143
Experimentelle und physikochemische Eigenschaften
Solubility2.8 [ug/mL] (The mean of the results at pH 7.4)
Physikochemische Eigenschaften
- Schmelzpunkt
- 100 · 100-104 °C
- Siedepunkt
- 154 °C · 154 °C
- Dichte
- 1.2454 · 1.2454 (rough estimate)
- Brechungsindex
- 1.55 · 1.5500 (estimate)
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- solid
- pka
- 12.8 · 12.80±0.10(Predicted)
- InChI
- 1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
- InChIKey
- HLCXWJKNVWWWOF-UHFFFAOYSA-N
- SMILES
- Clc1ccc(cc1)-c2cc[nH]n2
- CAS Datenbank
- 59843 · 59843-58-2(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (91.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 73 reports by companies from 5 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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (93.2%)；Eye Dam. 1 (91.8%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2933199090
- risk_code
- 22-41
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26-39
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1
Chemie und Industrie
Anbieter60 Anbieter
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