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Cas Database |
| Name |
Ethanone, 2-chloro-1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)- |
EINECS | N/A |
| CAS No. | 111631-72-2 | Density | 1.237 g/cm3 |
| PSA | 38.77000 | LogP | 1.76520 |
| Solubility | N/A | Melting Point |
113 °C(Solv: ethanol (64-17-5)) |
| Formula | C13H16ClNO3 | Boiling Point | 435.2 °C at 760 mmHg |
| Molecular Weight | 269.72 | Flash Point | 217 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Isoquinoline,2-(chloroacetyl)-1,2,3,4-tetrahydro-6,7-dimethoxy- (9CI); |
Article Data | 7 |
Ethanone, 2-chloro-1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)- Specification
This chemical is called Ethanone, 2-chloro-1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-, and its systematic name is 2-(chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline. With the molecular formula of C13H16ClNO3, its molecular weight is 269.72. The CAS registry number of this chemical is 111631-72-2.
Other characteristics of the Ethanone, 2-chloro-1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)- can be summarised as followings: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 38.77 Å2; (7)Index of Refraction: 1.549; (8)Molar Refractivity: 69.4 cm3; (9)Molar Volume: 217.9 cm3; (10)Polarizability: 27.51×10-24cm3; (11)Surface Tension: 43.6 dyne/cm; (12)Density: 1.237 g/cm3; (13)Flash Point: 217 °C; (14)Enthalpy of Vaporization: 69.14 kJ/mol; (15)Boiling Point: 435.2 °C at 760 mmHg; (16)Vapour Pressure: 8.95E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: ClCC(=O)N2Cc1c(cc(OC)c(OC)c1)CC2
2.InChI: InChI=1/C13H16ClNO3/c1-17-11-5-9-3-4-15(13(16)7-14)8-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3
3.InChIKey: KHDGBPOMQWRELV-UHFFFAOYAU
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