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Name |
Isoquinoline,1-chloro-6-methoxy- |
EINECS | N/A |
CAS No. | 132997-77-4 | Density | 1.268 g/cm3 |
PSA | 22.12000 | LogP | 2.89680 |
Solubility | N/A | Melting Point |
77℃ |
Formula | C10H8ClNO | Boiling Point | 332.992 °C at 760 mmHg |
Molecular Weight | 193.633 | Flash Point | 155.188 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-Chloro-6-methoxyisoquinoline;6-Methoxy-1-chloroisoquinoline; |
Article Data | 21 |
The Isoquinoline,1-chloro-6-methoxy-, with CAS registry number 132997-77-4, has the systematic name of 1-chloro-6-methoxyisoquinoline. Besides this, it is also called 6-Methoxy-1-chloroisoquinoline. And the chemical formula of this chemical is C10H8ClNO.
Physical properties of Isoquinoline,1-chloro-6-methoxy-: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 93; (6)ACD/BCF (pH 7.4): 93; (7)ACD/KOC (pH 5.5): 892; (8)ACD/KOC (pH 7.4): 893; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22.12 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 53.76 cm3; (15)Molar Volume: 152.726 cm3; (16)Polarizability: 21.312×10-24cm3; (17)Surface Tension: 46.023 dyne/cm; (18)Density: 1.268 g/cm3; (19)Flash Point: 155.188 °C; (20)Enthalpy of Vaporization: 55.297 kJ/mol; (21)Boiling Point: 332.992 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc2ccnc(Cl)c2cc1
(2)InChI: InChI=1/C10H8ClNO/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11/h2-6H,1H3
(3)InChIKey: UTZJYSXOFHCSGZ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H8ClNO/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11/h2-6H,1H3
(5)Std. InChIKey: UTZJYSXOFHCSGZ-UHFFFAOYSA-N