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99-34-3

Basic Information
CAS No.: 99-34-3
Name: 3,5-Dinitrobenzoic acid
Article Data: 76
Molecular Structure:
Molecular Structure of 99-34-3 (3,5-Dinitrobenzoic acid)
Formula: C7H4N2O6
Molecular Weight: 212.119
Synonyms: 3,5-dinitrobenzoate; silver(+1) cation;3-Carboxy-1,5-dinitrobenzene;Dinitrobenzoic acid;DNBA;Benzoic acid, 3,5-dinitro-, silver(1+) salt;
EINECS: 202-751-1
Density: 1.688 g/cm3
Melting Point: 204-206 °C
Boiling Point: 395.5 °C at 760 mmHg
Flash Point: 179.2 °C
Solubility: 1350 mg/L (25 °C) in water
Appearance: white or off-white solid
Hazard Symbols: HarmfulXn,FlammableF
Risk Codes: 22-36/37/38-68-11
Safety: 26-36/37/39-16
Transport Information: UN 1325
PSA: 128.94000
LogP: 2.24760
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Specification

The IUPAC name of 3,5-Dinitrobenzoic acid is 3,5-dinitrobenzoic acid. With the CAS registry number 99-34-3, it is also named as 3-Carboxy-1,5-dinitrobenzene. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic Acids; C7; Carbonyl Compounds; Carboxylic Acids, and the other registry numbers are 64582-71-4; 73881-46-6. Besides, it is white or off-white solid, which should be stored in a cool, dry, well ventilated warehouse away from fire and heat source. It is stable, but incompatible with strong bases, strong oxidizing agents. In addition, its molecular formula is C7H4N2O6 and molecular weight is 212.12.

The other characteristics of this product can be summarized as: (1)EINECS: 202-751-1; (2)ACD/LogP: 1.69; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.9; (5)ACD/LogD (pH 7.4): -1.45; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 8; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 46.27 cm3; (15)Molar Volume: 125.6 cm3; (16)Surface Tension: 83.9 dyne/cm; (17)Density: 1.688 g/cm3; (18)Flash Point: 179.2 °C; (19)Melting Point: 204-206 °C; (20)Water Solubility: 1350 mg/L (25 °C); (21)Enthalpy of Vaporization: 68.09 kJ/mol; (22)Boiling Point: 395.5 °C at 760 mmHg; (23)Vapour Pressure: 5.79E-07 mmHg at 25 °C.

Preparation of 3,5-Dinitrobenzoic acid: this chemical can be prepared by the nitration of Benzoic acid. This reaction needs Sulphuric acid, fuming Nitric acid. After the reaction, you should wash it by the use of water and 50 % Ethanol. The yield is 70 %.

Uses of 3,5-Dinitrobenzoic acid: this chemical is an important corrosion inhibitor. It can be used in photography. Similarly, it can react with Isopropanol to get 3,5-Dinitrobenzoic acid-2-propylester.

When you are using this chemical, please be cautious about it as the following: it is highly flammable, so please keep away from sources of ignition. Additionally, it is harmful if swallowed. It is also irritating to eyes, respiratory system and skin. Moreover, it is possible risk of irreversible effects. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1)C(=O)O
(2)InChI: InChI=1/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
(3)InChIKey: VYWYYJYRVSBHJQ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
(5)Std. InChIKey: VYWYYJYRVSBHJQ-UHFFFAOYSA-N

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