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Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)-

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Name

Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)-

EINECS N/A
CAS No. 19716-56-4 Density 1.06 g/cm3
PSA 12.03000 LogP 3.44490
Solubility N/A Melting Point N/A
Formula C16H17N Boiling Point 358.7 °C at 760 mmHg
Molecular Weight 223.318 Flash Point 180.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 19716-56-4 (1-BENZYL-1,2,3,4-TETRAHYDROISOQUINOLINE) Hazard Symbols N/A
Synonyms

(R,S)-Tetrahydrobenzylisoquinoline;

Article Data 24

Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)- Specification

The Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)-, with the CAS registry number 19716-56-4, is also known as (R,S)-Tetrahydrobenzylisoquinoline. This chemical's molecular formula is C16H17N and molecular weight is 223.3129. What's more, its systematic name which is called 1-Benzyl-1,2,3,4-tetrahydroisoquinoline.

Physical properties about this chemical are: (1)ACD/LogP: 3.49; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.64; (7)ACD/KOC (pH 5.5): 1.62; (8)ACD/KOC (pH 7.4): 11.68; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 70.94 cm3; (15)Molar Volume: 210.5 cm3; (16)Polarizability: 28.12×10-24 cm3; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.06 g/cm3; (19)Flash Point: 180.1 °C; (20)Enthalpy of Vaporization: 60.42 kJ/mol; (21)Boiling Point: 358.7 °C at 760 mmHg; (22)Vapour Pressure: 2.5E-05 mmHg at 25 °C.

Preparation of Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)-: this chemical can be prepared by 1-Benzyl-isoquinoline.

Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)- can be prepared by 1-Benzyl-isoquinolineIsoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)- can be prepared by 1-Benzyl-isoquinoline

This reaction needs reagents H2, Re2S7 and solvent Benzene at temperature of 250°C. The reaction time is 4 hours. The yield is 13%.

Uses of Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)-: it is used to produce other chemicals. For example, it is used to produce 1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride.

Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)- is used to produce 1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride

The reaction occurs with reagent Triethylamine and solvent CHCl3. The yield is 76%.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc2c(c1)C(NCC2)Cc3ccccc3
(2) InChI: InChI=1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
(3) InChIKey: YRYCIFUZSUMAAY-UHFFFAOYAC

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