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(3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione

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Name

(3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione

EINECS
CAS No. 14805-29-9 Density 1.55 g/cm3
Solubility Melting Point 173-176℃
Formula C9H11NO2 Boiling Point 519.7 °C at 760 mmHg
Molecular Weight 159.14 Flash Point 262.1 °C
Transport Information Appearance white
Safety Risk Codes
Molecular Structure Molecular Structure of 14805-29-9 ((3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione) Hazard Symbols
Synonyms

1H-4,7-Methanoisoindole-1,3(2H)-dione;NSC238001;AC1L8LM0;

 

(3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione Specification

The (3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione with CAS registry number of 14805-29-9 is also known as NSC238001. The systematic name is 1H-4,7-Methanoisoindole-1,3(2H)-dione. In addition, the formula is C9H11NO2 and the molecular weight is 159.14.

Physical properties about (3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.2; (8)ACD/KOC (pH 7.4): 33.81; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)Index of Refraction: 1.714; (12)Molar Refractivity: 40.28 cm3; (13)Molar Volume: 102.6 cm3; (14)Surface Tension: 62.4 dyne/cm; (15)Density: 1.55 g/cm3; (16)Flash Point: 262.1 °C; (17)Enthalpy of Vaporization: 79.25 kJ/mol; (18)Boiling Point: 519.7 °C at 760 mmHg; (19)Vapour Pressure: 6.67E-11 mmHg at 25 °C.

Preparation of (3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione: it is prepared by reaction of norbornane-2exo,3exo-dicarboxylic acid-anhydride. The reaction needs reagent 7percent aq. NH3 and solvent tetrahydrofuran at the temperature of 190 °C for 2 hours. The yield is about 80.5%.

(3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione is prepared by reaction of norbornane-2exo,3exo-dicarboxylic acid-anhydride.

Uses of (3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione: it is used to produce N-(4-bromobutyl)bicyclo[2.2.1]heptane-2,3-di-exo-carboximide by reaction with 1,4-dibromo-butane. The reaction occurs with reagent K2CO3 and solvent acetone with other condition of heating for 7 hours. The yield is about 90.2%.

(3aR,4S,7R,7aS) 4,7-Methano-1H-isoindole-1,3(2H)-dione is used to produce N-(4-bromobutyl)bicyclo[2.2.1]heptane-2,3-di-exo-carboximide by reaction with 1,4-dibromo-butane.

You can still convert the following datas into molecular structure:
1. SMILES: O=C2NC(=O)C=3\C\1=C\C=C(/C/1)\C2=3
2. InChI: InChI=1/C9H5NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h1-2H,3H2,(H,10,11,12)
3. InChIKey: STMLHNAVHHLFKU-UHFFFAOYAK
4. Std. InChI: InChI=1S/C9H5NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h1-2H,3H2,(H,10,11,12)
5. Std. InChIKey: STMLHNAVHHLFKU-UHFFFAOYSA-N

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