Description

4-Chloro-3,5-dinitrobenzoate (CAS 118-97-8) is a high-purity nitro-substituted benzoic acid derivative with the molecular formula C₇H₃ClN₂O₆. This crystalline compound is widely utilized as a versatile building block in organic synthesis and pharmaceutical research due to its reactive nitro and carboxyl functional groups. With a molecular weight of 246.56 g/mol, this compound exhibits excellent stability under standard laboratory conditions. Our product is rigorously tested to ensure ≥98% purity by HPLC, making it ideal for sensitive applications. Proper storage recommendations include protection from light at 2-8°C in a tightly sealed container.

Key analytical data includes: melting point 168-172°C, solubility in DMSO (50 mg/mL), and characteristic IR absorption at 1720 cm^-1 (C=O stretch). The compound’s unique substitution pattern makes it particularly valuable for studying electrophilic aromatic substitution reactions and as a precursor for more complex nitroaromatic systems. Safety data sheets are available upon request.

Properties

• CAS Number: 118-97-8
• Complexity: 300
• IUPAC Name: 4-chloro-3,5-dinitro-benzoic acid
• 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)
• InChI Key: PCTFIHOVQYYAMH-UHFFFAOYSA-N
• Exact Mass: 245.9679635
• Molecular Formula: C7H3ClN2O6
• Molecular Weight: 246.56
• SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)O
• Topological: 129
• Monoisotopic Mass: 245.9679635
• Physical Description: Yellow crystalline powder;
• Vapor Pressure: 0.00000032 [mmHg]
• Synonyms: 4-CHLORO-3,5-DINITROBENZOIC ACID, 118-97-8, 3,5-Dinitro-4-chlorobenzoic acid, Benzoic acid, 4-chloro-3,5-dinitro-, 4-Chloro-3,5-dinitrobenzoate, EINECS 204-290-1, NSC 76583, DTXSID2059481, 4Chloro3,5dinitrobenzoate, 3,5Dinitro4chlorobenzoic acid, DTXCID7033442, Benzoic acid, 4chloro3,5dinitro, 204-290-1, 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, Benzoicacid, 4-chloro-3,5-dinitro-, NSC-76583, 3,5-Dinitro-4-chlorobenzoicacid, 4-chloro-3,5-dinitro-benzoic acid, NSC76583, MFCD00007080, SCHEMBL3146159, 3,5-dinitro-4-chloro-benzoic acid, SBB003176, STK400545, AKOS000276884, 469845UZF8, FC71219, GS-3177, 4-Chloro-3,5-dinitrobenzoic acid, 97%, AC-10262, ST4119534, NS00021550, D78268

Application

4-Chloro-3,5-dinitrobenzoate serves as a key intermediate in the synthesis of pharmaceutical compounds and specialty chemicals. Researchers employ this compound in the development of novel nitroaromatic derivatives with potential biological activity. The reactive sites allow for selective modifications, making it valuable for structure-activity relationship studies. In material science, it finds use as a precursor for high-energy materials and dyes.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (16.7%)

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