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71617-20-4

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Basic Information
CAS No.: 71617-20-4
Name: 1-BENZYL-4-CYANO-4-HYDROXYPIPERIDINE HYDROCHLORIDE 98
Molecular Structure:
Molecular Structure of 71617-20-4 (1-BENZYL-4-CYANO-4-HYDROXYPIPERIDINE HYDROCHLORIDE 98)
Formula: C13H17ClN2O
Molecular Weight: 252.744
Synonyms: 4-Piperidinecarbonitrile,4-hydroxy-1-(phenylmethyl)-, monohydrochloride (9CI);1-Benzyl-4-cyano-4-hydroxypiperidine hydrochloride;
EINECS: 275-713-5
Melting Point: 172 °C
Boiling Point: 399.5 °C at 760 mmHg
Flash Point: 195.4 °C
Solubility: very faint turbidity
Appearance: light yellow to light brown powder or crystals
Hazard Symbols: IrritantXi,HarmfulXn
Risk Codes: 22-36/37/38-20/21/22
Safety: 22-36/37-36-26
Transport Information: UN 3276
PSA: 47.26000
LogP: 2.27698
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Specification

This chemical is called 4-Piperidinecarbonitrile, 4-hydroxy-1-(phenylmethyl)-, hydrochloride (1:1), and its systematic name is 1-Benzyl-4-hydroxypiperidine-4-carbonitrile monohydrochloride. With the molecular formula of C13H17ClN2O, its molecular weight is 252.74. The CAS registry number of this chemical is 71617-20-4.

Other characteristics of the 4-Piperidinecarbonitrile, 4-hydroxy-1-(phenylmethyl)-, hydrochloride (1:1) can be summarised as followings: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.53; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.18; (7)ACD/KOC (pH 5.5): 4.31; (8)ACD/KOC (pH 7.4): 38.07; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 36.26 Å2; (13)Flash Point: 195.4 °C; (14)Enthalpy of Vaporization: 68.58 kJ/mol; (15)Boiling Point: 399.5 °C at 760 mmHg; (16)Vapour Pressure: 4.22E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: Cl.N#CC2(O)CCN(Cc1ccccc1)CC2
2.InChI: InChI=1/C13H16N2O.ClH/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12;/h1-5,16H,6-10H2;1H
3.InChIKey: BFCODNKBFLYVOU-UHFFFAOYAD