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1H-Isoindole-1,3(2H)-dione,2-(3-butyn-1-yl)-

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Name

1H-Isoindole-1,3(2H)-dione,2-(3-butyn-1-yl)-

EINECS N/A
CAS No. 14396-90-8 Density 1.269 g/cm3
PSA 37.38000 LogP 1.24380
Solubility N/A Melting Point 137-142 °C
Formula C12H9NO2 Boiling Point 328 °C at 760 mmHg
Molecular Weight 199.209 Flash Point 146.6 °C
Transport Information N/A Appearance N/A
Safety 36/37/39 Risk Codes 36-43
Molecular Structure Molecular Structure of 14396-90-8 (N-(3-BUTYNYL)PHTHALIMIDE) Hazard Symbols IrritantXi
Synonyms

2-(But-3-yn-1-yl)-1H-isoindole-1,3(2H)-dione;2-But-3-ynylbenzo[c]azolidine-1,3-dione;2-But-3-ynyl-isoindole-1,3-dione;N-(3-Butynyl)phthalimide;

Article Data 4

1H-Isoindole-1,3(2H)-dione,2-(3-butyn-1-yl)- Specification

The 1H-Isoindole-1,3(2H)-dione,2-(3-butyn-1-yl)-, with the CAS registry number 14396-90-8, is also known as N-(3-Butynyl)phthalimide. It belongs to the product categories of Carbonyl Compounds; Cyclic Imides; Organic Building Blocks. This chemical's molecular formula is C12H9NO2 and molecular weight is 199.21. What's more, its systematic name is 2-(but-3-yn-1-yl)-1H-isoindole-1,3(2H)-dione.

Physical properties of 1H-Isoindole-1,3(2H)-dione,2-(3-butyn-1-yl)- are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.16; (6)ACD/BCF (pH 7.4): 31.16; (7)ACD/KOC (pH 5.5): 408.05; (8)ACD/KOC (pH 7.4): 408.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 54.06 cm3; (15)Molar Volume: 156.9 cm3; (16)Polarizability: 21.43×10-24cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.269 g/cm3; (19)Flash Point: 146.6 °C; (20)Enthalpy of Vaporization: 57.04 kJ/mol; (21)Boiling Point: 328 °C at 760 mmHg; (22)Vapour Pressure: 0.000195 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes. It also may cause sensitisation by skin contact. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4
(2)InChI: InChI=1S/C20H15N/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(19)16-11-5-2-6-12-16/h1-14,21H
(3)InChIKey: GYGKJNGSQQORRG-UHFFFAOYSA-N

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