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1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro-

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Name

1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro-

EINECS 201-380-2
CAS No. 3027-38-1 Density 1.637 g/cm3
PSA 89.19000 LogP 2.58180
Solubility N/A Melting Point 247-249 °C (dec.)(lit.)
Formula C12H5NO5 Boiling Point 499.5 °C at 760 mmHg
Molecular Weight 243.175 Flash Point 256.4 °C
Transport Information N/A Appearance Light yellow to beige or light brown powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 3027-38-1 (3-NITRO-1,8-NAPHTHALIC ANHYDRIDE) Hazard Symbols IrritantXi
Synonyms

Naphthalicanhydride, 3-nitro- (6CI,7CI,8CI);3-Nitro-1,8-naphthalenedicarboxylicanhydride;3-Nitro-1,8-naphthalic acid anhydride;3-Nitro-1,8-naphthalicanhydride;3-Nitronaphthalic anhydride;5-Nitro-1H,3H-benzo[de]isochromene-1,3-dione;NSC 32326;YY 187;5-nitro-1H,3H-benzo[de]isochromene-1,3-dione;1H,3H-naphtho[1,8-cd]pyran-1,3-dione, 5-nitro-;

Article Data 33

1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro- Specification

The 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro-, with the CAS registry number 3027-38-1 and EINECS registry number 201-380-2, has the systematic name of 5-nitro-1H,3H-benzo[de]isochromene-1,3-dione. It is a kind of light yellow to beige or light brown powder, and belongs to the following product categories: Phthalic Acids, Esters and Derivatives. And the molecular formula of the chemical is C12H5NO5.

The characteristics of 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro- are as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.9; (6)ACD/BCF (pH 7.4): 7.9; (7)ACD/KOC (pH 5.5): 152.82; (8)ACD/KOC (pH 7.4): 152.82; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 89.19 Å2; (13)Index of Refraction: 1.742; (14)Molar Refractivity: 60.06 cm3; (15)Molar Volume: 148.5 cm3; (16)Polarizability: 23.81×10-24cm3; (17)Surface Tension: 80.6 dyne/cm; (18)Density: 1.637 g/cm3; (19)Flash Point: 256.4 °C; (20)Enthalpy of Vaporization: 76.79 kJ/mol; (21)Boiling Point: 499.5 °C at 760 mmHg; (22)Vapour Pressure: 4.12E-10 mmHg at 25°C.

Uses of 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro-: It can react with 1-ethyl-piperidin-3-ylamine to produce 2-(1-ethyl-piperidin-3-yl)-5-nitro-benzo[de]isoquinoline-1,3-dione. This reaction will need menstruum ethanol. The reaction time is 2 hours with ambient temperature, and the yield is about 37%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2cc1cccc3c1c(c2)C(=O)OC3=O
(2)InChI: InChI=1/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H
(3)InChIKey: FLFLZYYDLIKGJQ-UHFFFAOYAX

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