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| CAS No.: | 223671-53-2 |
|---|---|
| Name: | 1-Chloroisoquinoline-7-carbaldehyde |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C10H6ClNO |
| Molecular Weight: | 191.617 |
| Synonyms: | 1-Chloroisoquinoline-7-carbaldehyde; |
| Density: | 1.365 g/cm3 |
| Boiling Point: | 368.4 °C at 760 mmHg |
| Flash Point: | 176.6 °C |
| PSA: | 29.96000 |
| LogP: | 2.70070 |
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Specification
The 7-Isoquinolinecarboxaldehyde,1-chloro-, with CAS registry number 223671-53-2, has the systematic name of 1-chloroisoquinoline-7-carbaldehyde. Besides this, it is also called 1-Chloro-7-isoquinolinecarbaldehyde. And the chemical formula of this chemical is C10H6ClNO.
Physical properties of 7-Isoquinolinecarboxaldehyde,1-chloro-: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.27; (6)ACD/BCF (pH 7.4): 21.27; (7)ACD/KOC (pH 5.5): 310.45; (8)ACD/KOC (pH 7.4): 310.46; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 53.83 cm3; (15)Molar Volume: 140.3 cm3; (16)Polarizability: 21.34×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.364 g/cm3; (19)Flash Point: 176.6 °C; (20)Enthalpy of Vaporization: 61.5 kJ/mol; (21)Boiling Point: 368.4 °C at 760 mmHg; (22)Vapour Pressure: 1.28E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccc2ccnc(Cl)c2c1
(2)InChI: InChI=1/C10H6ClNO/c11-10-9-5-7(6-13)1-2-8(9)3-4-12-10/h1-6H
(3)InChIKey: CIICCQLUDZKLTP-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H6ClNO/c11-10-9-5-7(6-13)1-2-8(9)3-4-12-10/h1-6H
(5)Std. InChIKey: CIICCQLUDZKLTP-UHFFFAOYSA-N