Grundinformationen
- Standard-SMILES
c1ccc(C(c2ccccc2)N2CCNCC2)cc1- InChIKey
NWVNXDKZIQLBNM-UHFFFAOYSA-N- Summenformel
- C17H20N2
- Durchschnittliche Molmasse
- 252,35 g/mol
- Monoisotopische Masse
- 252,16264865
Namen und Bezeichner
- Bevorzugter Name
- Benzhydrylpiperazine
- IUPAC
- 1-benzhydrylpiperazine
- Lokaler Name
- 1-Benzhydrylpiperazin
- Englischer Name
- 1-Benzhydrylpiperazine
- Summenformel
- C17H20N2
- Molmasse
- 252.35
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
841-77-0- PubChem CID
- 70048
- DTXSID
DTXSID80232968- ChEMBL
CHEMBL1490469- UNII
- NU6V5ZHD9P
- EC Number
- 212-667-7
- Nikkaji
- J29.024F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 15,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 230
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 90 · 90-93 °C
- Siedepunkt
- 185 °C/2mmHg · 185°C/2mmHg(lit.)
- Dichte
- 1.0546 · 1.0546 (rough estimate)
- Dampfdruck
- 0.001 Pa · 0.001Pa at 20℃
- Brechungsindex
- 1.5794 · 1.5794 (estimate)
- Flammpunkt
- 115 °C · 115 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Methanol (Slightly)
- pka
- 9.05 · 9.05±0.10(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White to light yellow
- Wasserlöslichkeit
- 0.45 g/L · 0.45 g/L (20 ºC)
- BRN
- 222773 · 222773
- InChI
- 1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
- InChIKey
- NWVNXDKZIQLBNM-UHFFFAOYSA-N
- SMILES
- C1CN(CCN1)C(c2ccccc2)c3ccccc3
- LogP
- 0.6 at · 0.6 at 20℃
- CAS Datenbank
- 841 · 841-77-0(CAS DataBase Reference)
- NIST chemische Informationen
- Benzhydryl piperazine(841-77-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.
Warning
H302 (92.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (13.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (13.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (11.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (11.5%): 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, P317, 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 52 reports by companies from 10 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 52 reports by companies.;There are 9 notifications provided by 51 of 52 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
Regulatorische Informationen
Sicherheitsdaten
- F
- 34
- wgk
- 3
- hs_code
- 29339900
- RTECS-Nr.
- TL6465000
- risk_code
- 22
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Repr. 2Skin Sens. 1ASTOT RE 1STOT SE 1
Chemie und Industrie
Pharmakologische Informationen
Anwendungen
Verwenden1-Benzhydrylpiperazine is an intermediate used in drug synthesis
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