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64993-07-3

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Basic Information
CAS No.: 64993-07-3
Name: 6-NITRO-1,3-BENZODIOXOL-5-AMINE
Article Data: 14
Molecular Structure:
Molecular Structure of 64993-07-3 (6-NITRO-1,3-BENZODIOXOL-5-AMINE)
Formula: C7H6N2O4
Molecular Weight: 182.136
Synonyms: 2-Amino-4,5-(methylenedioxy)nitrobenzene;5-Amino-6-nitro-1,3-benzodioxole;6-Nitro-1,3-benzodioxol-5-amine;6-Nitrobenzo[d][1,3]dioxol-5-amine;5-Nitro-4-amino-1,2-methylenedioxybenzene;
Density: 1.587 g/cm3
Boiling Point: 370.7 °C at 760 mmHg
Flash Point: 178 °C
PSA: 90.30000
LogP: 2.01010
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Specification

The 1,3-Benzodioxol-5-amine,6-nitro-, with the CAS registry number 64993-07-3, is also known as 5-Nitro-4-amino-1,2-methylenedioxybenzene. This chemical's molecular formula is C7H6N2O4 and molecular weight is 182.13. What's more, its systematic name is 6-Nitro-1,3-benzodioxol-5-amine.

Physical properties of 1,3-Benzodioxol-5-amine,6-nitro- are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.57; (6)ACD/BCF (pH 7.4): 22.57; (7)ACD/KOC (pH 5.5): 323.99; (8)ACD/KOC (pH 7.4): 324; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 67.52 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 43.19 cm3; (15)Molar Volume: 114.7 cm3; (16)Polarizability: 17.12×10-24 cm3; (17)Surface Tension: 80.7 dyne/cm; (18)Density: 1.587 g/cm3; (19)Flash Point: 178 °C; (20)Enthalpy of Vaporization: 61.76 kJ/mol; (21)Boiling Point: 370.7 °C at 760 mmHg; (22)Vapour Pressure: 1.09E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1OC2=C(O1)C=C(C(=C2)N)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H6N2O4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3,8H2
(3)InChIKey: TXZJXBGDLONQGP-UHFFFAOYSA-N