| Identification | More | [Name]
4-Chloro-3,5-dinitrobenzoic acid | [CAS]
118-97-8 | [Synonyms]
3,5-DINITRO-4-CHLOROBENZOIC ACID
4-CHLORO-3,5-DINITROBENZOIC ACID
AKOS 212-81
CBI-BB ZERO/005300
LABOTEST-BB LT00117948
RARECHEM AL BO 0221
TIMTEC-BB SBB003176
4-chloro-3,5-dinitrobenzoate
4-chloro-3,5-dinitro-benzoicaci | [EINECS(EC#)]
204-290-1 | [Molecular Formula]
C7H3ClN2O6 | [MDL Number]
MFCD00007080 | [Molecular Weight]
246.56 | [MOL File]
118-97-8.mol |
| Chemical Properties | Back Directory | [Appearance]
yellow crystals | [Melting point ]
159-162 °C (lit.) | [Boiling point ]
315°C | [density ]
1.9543 (rough estimate) | [refractive index ]
1.6500 (estimate) | [Fp ]
186°C | [storage temp. ]
Sealed in dry,2-8°C | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [pka]
2?+-.0.10(Predicted) | [color ]
Light orange to Yellow to Green | [BRN ]
668253 | [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) | [InChIKey]
PCTFIHOVQYYAMH-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C([N+]([O-])=O)=C1 | [CAS DataBase Reference]
118-97-8(CAS DataBase Reference) | [EPA Substance Registry System]
118-97-8(EPA Substance) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R38:Irritating to the skin.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) .
S24/25:Avoid contact with skin and eyes .
S22:Do not breathe dust . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [TSCA ]
Yes | [HS Code ]
29163990 |
| Hazard Information | Back Directory | [Chemical Properties]
yellow crystals | [Uses]
4-Chloro-3,5-dinitrobenzoic-15N2 Acid is an intermediate in synthesizing Lodoxamide-15N2,d2 (L469367), a labelled form of Lodoxamide. It is an antiallergic drug that acts as a mast cell stabilizer. It is effective in the treatment of allergic conjunctivitis and in decreasing vascular permeability. | [Hazard]
irritant | [Synthesis]
The synthesis of 4-Chloro-3,5-dinitrobenzoic acid is as follows:
4-chloro-benzoic acid (20 g, 0.128 mol) was dissolved in H2SO4 (d = 1.835 g/mL, 300 mL) at80 C, and KNO3 (66 g, 0.65 mol) was added. The reaction mixture was heated to 125 C using ahigh-pressure flask and kept for 2 h, after which the reaction was cooled to rt and poured onto ice.The yield of 4-Chloro-3,5-dinitrobenzoic acid was 28 g (89%) .
| [Purification Methods]
Crystallise the acid from EtOH/ H2O, EtOH or *C6H6. The 1:1 naphthalene complex (by fusing various ratios of ingredients and recrystallising from EtOH) has m 122o. [Beilstein 9 H 416, 9 III 1953, 9 IV 1360.] |
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