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93554-83-7

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Basic Information
CAS No.: 93554-83-7
Name: 2-AMINO-3-PHENYLPROPIONITRILE HYDROCHLORIDE
Article Data: 5
Molecular Structure:
Molecular Structure of 93554-83-7 (2-AMINO-3-PHENYLPROPIONITRILE HYDROCHLORIDE)
Formula: C9H11ClN2
Molecular Weight: 182.653
Synonyms: Benzenepropanenitrile,a-amino-, monohydrochloride (9CI);Hydrocinnamonitrile, a-amino-, hydrochloride (6CI);
Boiling Point: 285.2 °C at 760 mmHg
Flash Point: 126.3 °C
PSA: 49.81000
LogP: 2.58228
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    2-Amino-3-phenylpropanenitrile hydrochloride

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Specification

The 2-Amino-3-phenylpropanenitrile hydrochloride (1:1) is an organic compound with the formula C9H11ClN2. The systematic name of this chemical is 1-cyano-2-phenylethanaminium chloride. With the CAS registry number 93554-83-7, it is also named as benzenepropanenitrile, α-amino-, hydrochloride (1:1).

The other characteristics of 2-Amino-3-phenylpropanenitrile hydrochloride (1:1) can be summarized as: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 1.67; (6)ACD/BCF (pH 7.4): 2.42; (7)ACD/KOC (pH 5.5): 45.2; (8)ACD/KOC (pH 7.4): 65.46; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 23.79 Å2; (13)Flash Point: 126.3 °C; (14)Enthalpy of Vaporization: 52.43 kJ/mol; (15)Boiling Point: 285.2 °C at 760 mmHg; (16)Vapour Pressure: 0.00284 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:[Cl-].N#CC(Cc1ccccc1)[NH3+]
2. InChI:InChI=1/C9H10N2.ClH/c10-7-9(11)6-8-4-2-1-3-5-8;/h1-5,9H,6,11H2;1H 
3. InChIKey:ZMLFFOLHKSAFBV-UHFFFAOYAC
4. Std. InChI:InChI=1S/C9H10N2.ClH/c10-7-9(11)6-8-4-2-1-3-5-8;/h1-5,9H,6,11H2;1H
5. Std. InChIKey:ZMLFFOLHKSAFBV-UHFFFAOYSA-N