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118-97-8

Basic Information
CAS No.: 118-97-8
Name: Benzoicacid, 4-chloro-3,5-dinitro-
Molecular Structure:
Molecular Structure of 118-97-8 (Benzoicacid, 4-chloro-3,5-dinitro-)
Formula: C7H3ClN2O6
Molecular Weight: 246.56
Synonyms: 3,5-Dinitro-4-chlorobenzoicacid;4-Chloro-3,5-dinitrobenzenecarboxylic acid;4-Chloro-3,5-dinitrobenzoicacid;NSC 76583;
EINECS: 204-290-1
Density: 1.791 g/cm3
Melting Point: 159-162 °C
Boiling Point: 422.7 °C at 760 mmHg
Flash Point: 209.4 °C
Solubility: 73.8 mg/L at 25 °C in water
Appearance: yellow crystals
Hazard Symbols: IrritantXi
Risk Codes: 38-36/37/38
Safety: 28-24/25-22
Transport Information:
PSA: 128.94000
LogP: 2.90100
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Specification

The IUPAC name of 4-Chloro-3,5-dinitrobenzoic acid is 4-chloro-3,5-dinitrobenzoic acid. With the CAS registry number 118-97-8, it is also named as Benzoic acid, 4-chloro-3,5-dinitro-. The product's categories are Organic Acids; C7; Carbonyl Compounds; Carboxylic Acids. Besides, it is yellow crystals, which should be stored in a cool, ventilated warehouse away from fire. In addition, its molecular formula is C7H3ClN2O6 and molecular weight is 246.56.

The other characteristics of this product can be summarized as: (1)EINECS: 204-290-1; (2)ACD/LogP: 2.03; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.65; (5)ACD/LogD (pH 7.4): -1.11; (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: 1.666; (14)Molar Refractivity: 51.16 cm3; (15)Molar Volume: 137.5 cm3; (16)Surface Tension: 83.7 dyne/cm; (17)Density: 1.791 g/cm3; (18)Flash Point: 209.4 °C; (19)Melting Point: 159-162 °C; (20)Water Solubility: 73.8 mg/L at 25 °C; (21)Enthalpy of Vaporization: 71.36 kJ/mol; (22)Boiling Point: 422.7 °C at 760 mmHg; (23)Vapour Pressure: 6.73E-08 mmHg at 25 °C.

Preparation of 4-Chloro-3,5-dinitrobenzoic acid: this chemical can be prepared by 4-Chloro-benzoic acid.



This reaction needs HNO3, fuming Sulfuric acid (30percent SO3) at temperature of 95 °C. The reaction time is 4.5 hours. The yield is 89.6 %.

Uses of 4-Chloro-3,5-dinitrobenzoic acid: this chemical is used as fungicide of pesticide, dye, medicine and intermediate for chemical synthesis. Similarly, it can react with Dipropylamine to get 4-Dipropylamino-3,5-dinitro-benzoic acid.



This reaction needs Et3N and aq. Ethanol by heating for 1 hour. The yield is 62 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. Please do not breathe dust. And you should avoid contact with skin and eyes. Additionally, after contact with skin, please wash immediately with plenty of soap-suds.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1Cl)C(=O)O
(2)InChI: InChI=1/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
(3)InChIKey: PCTFIHOVQYYAMH-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
(5)Std. InChIKey: PCTFIHOVQYYAMH-UHFFFAOYSA-N