CAS No.4456-77-3,1,2,3,4-Tetrahydroisoquinoline-1,3-dione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4456-77-3
Name:	1,2,3,4-Tetrahydroisoquinoline-1,3-dione
Article Data:	48

Formula:	C₉H₇NO₂
Molecular Weight:	161.16
Synonyms:	Homophthalimide;1,2,3,4-Tetrahydro-1,3-dioxoisoquinoline;Isoquinoline-1,3(2H,4H)-dione;1,3[2H,4H]-Isoquinolinedione;4H-Isoquinoline-1,3-dione;1,3(2H,4H)-Isoquinolinedione;
EINECS:	1533716-785-6
Density:	1.286 g/cm³
Melting Point:	223 °C
Boiling Point:	377.148 °C at 760 mmHg
Flash Point:	183.887 °C
PSA:	46.17000
LogP:	0.82790

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Specification

The 1, 3 (2H, 4H)-Isoquinolinedione, with the CAS registry number of 4456-77-3, is also known as 1, 2, 3, 4-Tetrahydroisoquinoline-1, 3-dione. This chemical's molecular formula is C₉H₇NO₂ and molecular weight is 161.15738. What's more, its IUPAC name is 4H-Isoquinoline-1, 3-dione.

Physical properties about 1, 3 (2H, 4H)-Isoquinolinedione are: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.209; (4)ACD/LogD (pH 7.4): 0.208; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.933; (8)ACD/KOC (pH 7.4): 30.89; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.17 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 42.036 cm³; (15)Molar Volume: 125.291 cm³; (16)Surface Tension: 48.781 dyne/cm; (17)Density: 1.286 g/cm³; (18)Flash Point: 183.887 °C; (19)Enthalpy of Vaporization: 62.488 kJ/mol; (20)Boiling Point: 377.148 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc2c(c1)CC(=O)NC2=O
(2) InChI: InChI=1/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12)
(3) InChIKey: QGNQEODJYRGEJX-UHFFFAOYAB