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| CAS No.: | 71258-18-9 |
|---|---|
| Name: | 1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C19H20 N2 . Cl H |
| Molecular Weight: | 312.842 |
| Synonyms: | 4-Piperidinecarbonitrile,4-phenyl-1-(phenylmethyl)-, monohydrochloride (9CI); 1-Benzyl-4-cyano-4-phenylpiperidinehydrochloride |
| EINECS: | 275-305-7 |
| Melting Point: | 257-261 °C |
| Boiling Point: | 430.4°C at 760 mmHg |
| Flash Point: | 184.3°C |
| Hazard Symbols: |
 
|
| Risk Codes: | 20/21/22 |
| Safety: | 45 |
| PSA: | 27.03000 |
| LogP: | 4.48388 |
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Chemistry
Molecular Structure of 1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride (CAS NO.71258-18-9):
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IUPAC Name: 1-benzyl-4-phenylpiperidine-4-carbonitrile chloride
Empirical Formula: C19H21ClN2
Molecular Weight: 312.8364
ACD/LogP: 2.93
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2
ACD/LogD (pH 7.4): 3
ACD/BCF (pH 5.5): 5
ACD/BCF (pH 7.4): 80
ACD/KOC (pH 5.5): 48
ACD/KOC (pH 7.4): 753
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 3
Polar Surface Area: 27.03 Å2
Flash Point: 230.3 °C
Enthalpy of Vaporization: 73.11 kJ/mol
Boiling Point: 457.2 °C at 760 mmHg
Vapour Pressure: 9.2E-09 mmHg at 25°C
EINECS: 275-305-7
Melting point: 257-261 °C
Product Categories: API intermediates
InChI
InChI=1/C19H20N2/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10H,11-15H2
Smiles
N#CC1(CCN(CC1)Cc1ccccc1)c1ccccc1
Safety Profile
Hazard Codes: 
Xn,
Xi
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 45
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
Specification
1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride , with CAS number of 71258-18-9, can be called 1-Benzyl-4-phenylpiperidine-4-carbonitrile hydrochloride (1:1) ; 4-piperidinecarbonitrile, 4-phenyl-1-(phenylmethyl)-, hydrochloride (1:1) ; 1-Benzyl-4-cyano-4-phenylpiperidine HCl ; 1-Benzyl-4-cyano-4-phenylpiperidine Hydrochloride ; 1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride 99% ; 1-Benzyl-4-cyano-4-phenylpiperidinehydrochloride ; 1-benzyl-4-phenylpiperidine-4-carbonitrile monohydrochloride . It is a white to beige powder.