7,8-Dihydro-5(6H)-isoquinolinone supplier

Name
7,8-DIHYDROISOQUINOLIN-5(6H)-ONE
EINECS
CAS No. 21917-86-2
Article Data16
CAS DataBase
Density 1.168 g/cm³
Solubility
Melting Point
Formula C₉H₉NO
Boiling Point 287.395 °C at 760 mmHg
Molecular Weight 147.177
Flash Point 135.247 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5(6H)-Isoquinolone,7,8-dihydro- (6CI,8CI);7,8-Dihydroisoquinolin-5(6H)-one;
PSA 29.96000
LogP 1.60060

7,8-Dihydro-5(6H)-isoquinolinone Specification

The 7,8-Dihydro-5(6H)-isoquinolinone, with cas registry number 21917-86-2, belongs to the following product categories: Isoquinoline Derivertives. It has the systematic name of 7,8-dihydroisoquinolin-5(6H)-one. Besides this, it is also called 5(6H)-Isoquinolinone, 7,8-dihydro-.

Physical properties about this chemical are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 103; (8)ACD/KOC (pH 7.4): 105; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.96 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 41.261 cm³; (15)Molar Volume: 125.984 cm³; (16)Polarizability: 16.357×10^-24cm³; (17)Surface Tension: 48.994 dyne/cm; (18)Enthalpy of Vaporization: 52.657 kJ/mol; (19)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1ccncc1CCC2
(2)InChI: InChI=1/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h4-6H,1-3H2
(3)InChIKey: AGSMKBYNAKIVTB-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h4-6H,1-3H2
(5)Std. InChIKey: AGSMKBYNAKIVTB-UHFFFAOYSA-N

Product Name

7,8-DIHYDROISOQUINOLIN-5(6H)-ONE

7,8-Dihydro-5(6H)-isoquinolinone Specification

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