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| CAS No.: | 171084-93-8 |
|---|---|
| Name: | 1,2,3,4-Tetrahydroisoquinoline-6-carbonitrile hydrochloride |
| Molecular Structure: | |
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| Formula: | C10H10N2.HCl |
| Molecular Weight: | 194.66 |
| Synonyms: | 6-Isoquinolinecarbonitrile,1,2,3,4-tetrahydro-, monohydrochloride (9CI);1,2,3,4-Tetrahydro-6-isoquinolinecarbonitrilehydrochloride;6-Cyano-1,2,3,4-tetrahydroisoquinoline hydrochloride; |
| Boiling Point: | 332.8 °C at 760 mmHg |
| Flash Point: | 155 °C |
| PSA: | 35.82000 |
| LogP: | 2.33478 |
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Specification
The systematic name of this chemical is 1,2,3,4-Tetrahydroisoquinoline-6-carbonitrile hydrochloride. With the CAS registry number 171084-93-8, it is also named as 6-Cyano-1,2,3,4-tetrahydroisoquinoline hydrochloride. In addition, the molecular formula is C10H10N2.HCl and the molecular weight is 194.66. It should be stored in a cool and dry place.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 4; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 35.82 Å2; (11)Flash Point: 155 °C; (12)Enthalpy of Vaporization: 58.7 kJ/mol; (13)Boiling Point: 332.8 °C at 760 mmHg; (14)Vapour Pressure: 0.000103 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.N#Cc1ccc2CNCCc2c1
(2)InChI: InChI=1/C10H10N2.ClH/c11-6-8-1-2-10-7-12-4-3-9(10)5-8;/h1-2,5,12H,3-4,7H2;1H
(3)InChIKey: FYJDPVBTMLJVDX-UHFFFAOYAT