CAS No.118-97-8,4-Chloro-3,5-dinitrobenzoic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	118-97-8
Name:	4-Chloro-3,5-dinitrobenzoic acid
Article Data:	18

Formula:	C₇H₃ClN₂O₆
Molecular Weight:	246.564
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:	Xi
Risk Codes:	38-36/37/38
Safety:	28-24/25-22
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

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