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Isoquinoline,1,2,3,4-tetrahydro-, hydrochloride (1:1)

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Isoquinoline,1,2,3,4-tetrahydro-, hydrochloride (1:1)

EINECS 202-050-0
CAS No. 14099-81-1 Density 1.006 g/cm3
PSA 12.03000 LogP 2.46310
Solubility almost transparency Melting Point 198-202 °C
Formula C9H12ClN Boiling Point 232.5 °C at 760 mmHg
Molecular Weight 169.654 Flash Point 98.9 °C
Transport Information N/A Appearance white to off-white crystalline powder
Safety 36/37/39-26-37/39 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 14099-81-1 (1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

Isoquinoline,1,2,3,4-tetrahydro-, hydrochloride (6CI,8CI,9CI);1,2,3,4-Tetrahydroisoquinoline hydrochloride;

Article Data 1

Isoquinoline,1,2,3,4-tetrahydro-, hydrochloride (1:1) Specification

The Isoquinoline, 1, 2, 3, 4-tetrahydro-, hydrochloride (1:1), with the CAS registry number 14099-81-1, is also known as 1, 2, 3, 4-Tetrahydroisoquinoline hydrochloride (1:1). This chemical's molecular formula is C9H12ClN and molecular weight is 169.65. What's more, its systematic name is 1, 2, 3, 4-Tetrahydroisoquinolinium chloride.

Physical properties about Isoquinoline, 1, 2, 3, 4-tetrahydro-, hydrochloride (1:1) are: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.66; (4)ACD/LogD (pH 7.4): -0.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Flash Point: 98.9 °C; (14)Enthalpy of Vaporization: 46.92 kJ/mol; (15)Boiling Point: 232.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0588 mmHg at 25 °C.

Preparation of Isoquinoline, 1, 2, 3, 4-tetrahydro-, hydrochloride (1:1): this chemical is prepared by 3, 4-Dihydro-1H-isoquinoline-2-carboxylic acid 1-(3, 5-dimethoxy-phenyl)-2-oxo-2-phenyl-ethyl ester. The reaction needs solvent Benzene. The yield is about 89 %.

The Isoquinoline, 1, 2, 3, 4-tetrahydro-, hydrochloride (1:1) can be obtained by  3, 4-Dihydro-1H-isoquinoline-2-carboxylic acid 1-(3, 5-dimethoxy-phenyl)-2-oxo-2-phenyl-ethyl ester.

Uses of Isoquinoline, 1, 2, 3, 4-tetrahydro-, hydrochloride (1:1): it is used to produce other chemicals. For example, it is used to produce 2-Nitroso-1, 2, 3, 4-tetrahydro-isoquinoline at ambient temperature. The reaction needs reagent NaNO3. Meanwhile, it needs solvents H2O and Acetic acid. The reaction time is 2 hours. The yield is about 94 %.

Isoquinoline, 1, 2, 3, 4-tetrahydro-, hydrochloride (1:1) can be used to produce 2-Nitroso-1, 2, 3, 4-tetrahydro-isoquinoline.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact 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-].c1ccc2c(c1)C[NH2+]CC2
(2) InChI: InChI=1/C9H11N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H
(3) InChIKey: MGFREDWKELGWML-UHFFFAOYAE

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