Basic information
- Standard SMILES
c1ccc(C(c2ccccc2)N2CCNCC2)cc1- InChIKey
NWVNXDKZIQLBNM-UHFFFAOYSA-N- Molecular formula
- C17H20N2
- Average molar mass
- 252.35 g/mol
- Monoisotopic mass
- 252.16264865
Names & identifiers
- Preferred name
- Benzhydrylpiperazine
- IUPAC
- 1-benzhydrylpiperazine
- English name
- 1-Benzhydrylpiperazine
- Molecular formula
- C17H20N2
- Molecular weight
- 252.35
Names & synonyms
Show more names
Database identifiers
- CAS
841-77-0- PubChem CID
- 70048
- DTXSID
DTXSID80232968- ChEMBL
CHEMBL1490469- UNII
- NU6V5ZHD9P
- EC Number
- 212-667-7
- Nikkaji
- J29.024F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 230
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 90 · 90-93 °C
- Boiling point
- 185 °C/2mmHg · 185°C/2mmHg(lit.)
- Density
- 1.0546 · 1.0546 (rough estimate)
- vapor pressure
- 0.001 Pa · 0.001Pa at 20℃
- refractive index
- 1.5794 · 1.5794 (estimate)
- Flash point
- 115 °C · 115 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Methanol (Slightly)
- pka
- 9.05 · 9.05±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to light yellow
- Water Solubility
- 0.45 g/L · 0.45 g/L (20 ºC)
- Sensitive
- Air Sensitive
- 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 DataBase Reference
- 841 · 841-77-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 V5ZHD9P · NU6V5ZHD9P
- NIST Chemistry Reference
- Benzhydryl piperazine(841-77-0)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
- target organs
- Central nervous system
- PPE
- 95 · Eyeshields, Faceshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 6465000 · TL6465000
- F
- 34 · 34
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Repr. 2Skin Sens. 1ASTOT RE 1STOT SE 1
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
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.
Hazard information
Regulatory information
Safety data
- F
- 34
- PPE
- Eyeshields, Faceshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- TL6465000
- hs_code
- 29339900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Central nervous system
- Hazard statements
- H302-H315-H319-H332-H335
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Repr. 2Skin Sens. 1ASTOT RE 1STOT SE 1
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
Chemistry & industry
Pharmacology
Applications
UsesCinnarizine (C465300) impurity.
Uses1-(Diphenylmethyl)piperazine [N-(Diphenylmethyl)piperazine] may be used for the synthesis of 2-nitro-3,4,4-trichloro-1-(propylthio)-1-[4-(diphenylmethyl)piperazin-1-yl]-1,3-butadiene and 2-nitro-3,4,4-trichloro-1-(octadecylthio)-1-[4-(diphenylmethyl)piperazin-1-yl]-1,3-butadiene.
Uses1-Benzhydrylpiperazine is an intermediate used in drug synthesis
General Description1-(Diphenylmethyl)piperazine is an intermediate during drug synthesis. It has been reported to be formed during the oxidative metabolism of cinnarizine (CZ) [1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine] in rat liver microsomes. It reacts with quinone in acetonitrile, followed by oxidation with an alkaline potassium ferricyanide, to afford 4-amino-3,6-di(tert-butyl)-o-benzoquinones.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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