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Basic Information
CAS No.: 3674-33-7
Name: 2-NITRO-1,3-INDANDIONE
Molecular Structure:
Molecular Structure of 3674-33-7 (2-NITRO-1,3-INDANDIONE)
Formula: C9H5NO4
Molecular Weight: 191.143
Synonyms: 1,3-Indandione,2-nitro- (6CI,7CI,8CI);2-Nitro-1,3-indandione;NSC 32324;
EINECS: 222-942-3
Density: 1.5 g/cm3
Melting Point: 125 °C (dec.)
Boiling Point: 418.9 °C at 760 mmHg
Flash Point: 229.9 °C
PSA: 79.96000
LogP: 1.23410
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Specification

The 1H-Indene-1,3(2H)-dione,2-nitro-, with the CAS registry number 3674-33-7, is also known as 2-Nitro-1,3-indandione. Its EINECS registry number is 222-942-3. This chemical's molecular formula is C9H5NO4 and molecular weight is 191.14. Its IUPAC name is called 2-nitroindene-1,3-dione.

Physical properties of 1H-Indene-1,3(2H)-dione,2-nitro-: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.621; (12)Molar Refractivity: 44.84 cm3; (13)Molar Volume: 127.3 cm3; (14)Surface Tension: 63.6 dyne/cm; (15)Density: 1.5 g/cm3; (16)Flash Point: 229.9 °C; (17)Enthalpy of Vaporization: 67.25 kJ/mol; (18)Boiling Point: 418.9 °C at 760 mmHg; (19)Vapour Pressure: 3.17E-07 mmHg at 25°C.

Uses of 1H-Indene-1,3(2H)-dione,2-nitro-: it can be used to produce (E)-2-(3-Ethoxy-2-propenyl)-2-nitro-1,3-indandione with 3,3-diethoxy-propene at ambient temperature. This reaction will need solvent 1,2-dichloro-ethane with reaction time of 120 min. The yield is about 68%.

1H-Indene-1,3(2H)-dione,2-nitro- can be used to produce (E)-2-(3-Ethoxy-2-propenyl)-2-nitro-1,3-indandione with 3,3-diethoxy-propene at ambient temperature

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(C2=O)[N+](=O)[O-]
(2)InChI: InChI=1S/C9H5NO4/c11-8-5-3-1-2-4-6(5)9(12)7(8)10(13)14/h1-4,7H
(3)InChIKey: CJGMVHVKJXBIDT-UHFFFAOYSA-N