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52244-06-1

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Basic Information
CAS No.: 52244-06-1
Name: (6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETONITRILE
Article Data: 4
Molecular Structure:
Molecular Structure of 52244-06-1 ((6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETONITRILE)
Formula: C13H16N2O2
Molecular Weight: 232.28
Synonyms: 1-Cyanomethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;
Density: 1.099 g/cm3
Melting Point: 110-114 °C
Boiling Point: 410.8 °C at 760 mmHg
Flash Point: 202.3 °C
Appearance: yellow fluffy powder
Hazard Symbols: CorrosiveC
Risk Codes: 34-20/21/22
Safety: 45-36/37/39-26
PSA: 54.28000
LogP: 2.13308
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Specification

The 1-Isoquinolineacetonitrile, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-, with the CAS registry number 52244-06-1, is also known as (6, 7-Dimethoxy-1, 2, 3, 4-tetrahydroisoquinolin-1-yl)acetonitrile. This chemical's molecular formula is C13H16N2O2 and molecular weight is 232.28. What's more, its IUPAC name is 2-(6, 7-Dimethoxy-1, 2, 3, 4-tetrahydroisoquinolin-1-yl)acetonitrile.

Physical properties about 1-Isoquinolineacetonitrile, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy- are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.67; (4)ACD/LogD (pH 7.4): 0.01; (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): 14.17; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 45.49 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 64.37 cm3; (15)Molar Volume: 211.2 cm3; (16)Polarizability: 25.51×10-24 cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.099 g/cm3; (19)Flash Point: 202.3 °C; (20)Enthalpy of Vaporization: 66.32 kJ/mol; (21)Boiling Point: 410.8 °C at 760 mmHg; (22)Vapour Pressure: 5.85E-07 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. In addition, this chemical may cause burns. 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: N#CCC2c1c(cc(OC)c(OC)c1)CCN2
(2) InChI: InChI=1/C13H16N2O2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8,11,15H,3-4,6H2,1-2H3
(3) InChIKey: UVGYAOQHGGLHHV-UHFFFAOYAN