Name: Bencynoate hydrochloride
SKU: 162220-36-2

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Basic Information

Molecular Structure:
CAS No.:	162220-36-2
Name:	Bencynoate hydrochloride

Formula:	C22H32ClNO3
Molecular Weight:	393.954
Synonyms:	3-Methyl-3-azabicyclo[3.3.1]non-9-yl cyclopentyl(hydroxy)phenylacetate hydrochloride (1:1);
Boiling Point:	490.1 °C at 760 mmHg
Flash Point:	250.2 °C
PSA:	49.77000
LogP:	4.07780

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Specification

The the CAS registry number of Bencynoate hydrochloride is 162220-36-2. This chemical's molecular formula is C₂₂H₃₂ClNO₃ and molecular weight is 393.95. What's more, its systematic name is 3-Methyl-3-azabicyclo[3.3.1]non-9-yl cyclopentyl(hydroxy)phenylacetate hydrochloride (1:1).

Physical properties about Bencynoate hydrochloride are: (1) ACD/LogP: 3.98; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1; (4) ACD/LogD (pH 7.4): 2; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 17; (7) ACD/KOC (pH 5.5): 4; (8) ACD/KOC (pH 7.4): 96; (9) #H bond acceptors: 4; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 38.77 Å²; (13) Flash Point: 250.2 °C; (14) Enthalpy of Vaporization: 79.68 kJ/mol; (15) Boiling Point: 490.1 °C at 760 mmHg; (16) Vapour Pressure: 2.02E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(OC1C2CCCC1CN(C2)C)C(O)(c3ccccc3)C4CCCC4
(2) InChI: InChI=1/C22H31NO3.ClH/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18;/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3;1H
(3) InChIKey: AUKYHFFECJXLHI-UHFFFAOYAE