HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Chloro-2,4-Dinitrobenzene
1-CHLORO-2,4-DINITROBENZENE · Cdnb · Dncb · dinitrochlorobenzene · CDN · BM1-d · 24DNCB · Dinitrochlorobenzol
Identifiers & Physical Properties
| CAS No. | 97-00-7 |
|---|---|
| Molecular formula | C6H3ClN2O4 |
| Average molar mass | 202.55 g/mol |
| Monoisotopic mass | 201.9781343 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 |
| InChIKey | VYZAHLCBVHPDDF-UHFFFAOYSA-N |
| PubChem CID | 6 |
| ChEMBL | CHEMBL292687 |
| ChEBI | CHEBI:34718 |
| EC No. | 202-551-4 |
| DTXSID | DTXSID6020278 |
Chemical & Physical Properties
| XLogP | 2.3 |
|---|---|
| Topological polar surface area | 91.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 224 |
| Melting point | 48-50 °C(lit.) |
| Boiling point | 315 °C(lit.) |
| Density | 314 |
| Bulk density | 760kg/m3 |
| Vapor density | 6.98 (vs air) |
| Vapor pressure | 1 hPa (106 °C) |
| Refractive index | 1.5857 |
| Flash point | 367 °F |
| Storage conditions | Store below +30°C. |
| Solubility | alcohol: very slightly soluble (cold)(lit.)insoluble |
| Physical state | Crystalline Mass, Chunks or Crystals and Powder |
| Color | Yellow to brown |
| Odor | Almond-like |
| Explosive limits | 1.9-22%(V) |
| Merck | 14,2136 |
| BRN | 613161 |
| Henry's law constant | 3.5×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Exposure limits | PC-TWA: 0.6 mg/m3 |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents, ammonia. Reacts violently with hydrazine hydrate. |
| InChI | 1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H |
| InChIKey | VYZAHLCBVHPDDF-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O |
| LogP (partition coefficient) | 2.24 at 23.3℃ and pH3.5-5.5 |
| CAS DataBase Reference | 97-00-7(CAS DataBase Reference) |
| FDA UNII | GE3IBT7BMN |
| NIST Chemistry Reference | Benzene, 1-chloro-2,4-dinitro-(97-00-7) |
| EPA Substance Registry System | 2,4-Dinitrochlorobenzene (97-00-7) |
| UNSPSC Code | 12352101 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS06,GHS08,GHS09 |
| Signal word | Danger |
| GHS hazard statements | H301+H331-H310-H315-H317-H318-H373-H410 |
| GHS precautionary statements | P262-P273-P280-P301+P310-P302+P352+P310-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Hazard symbols | T,N |
| Risk statements (R) | 23/24/25-33-50/53-43-41-38 |
| Safety statements (S) | 28-36/37-45-60-61-28A-24 |
| UN transport number | UN 1577 6.1/PG II (CHLORODINITROBENZENES, LIQUID) |
| Water hazard class (WGK) | 2 |
| RTECS number | CZ0525000 |
| Autoignition temperature | 464 °C |
| Hazard Note | Toxic |
| TSCA inventory status | TSCA listed |
| Customs code | 2904 99 00 |
| Hazard class | 6.1Acute Tox. 2 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2Skin Sens. 1 |
| Packing group | II |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Hazardous substances data | 97-00-7(Hazardous Substances Data) |
| Toxicity | LD50 orally in Rabbit: 640 mg/kg LD50 dermal Rabbit 130 mg/kg |
| REACH registrations | Active |
| Limited quantities | 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
|---|---|
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| RTECS number | CZ0525000 |
| UN transport number | UN 3441 6.1/PG II (CHLORODINITROBENZENES, SOLID) |
| Customs code | 2904 99 00 |
| Toxicity | LD50 orally in Rabbit: 640 mg/kg LD50 dermal Rabbit 130 mg/kg |
| Risk statements (R) | 23/24/25-33-50/53-43-41-38 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS06,GHS08,GHS09 |
| Hazard symbols | T,N |
| hazard_note | Toxic |
| Safety statements (S) | 28-36/37-45-60-61-28A-24 |
| Hazard class | 6.1Acute Tox. 2 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2Skin Sens. 1 |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Packing group | II |
| GHS hazard statements | H301+H331-H310-H315-H317-H318-H373-H410 |
| Limited quantities | 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
| REACH registrations | Active |
| Autoignition temperature | 464 °C |
| GHS precautionary statements |
Applications & Uses
Uses
1-Chloro-2,4-dinitrobenzene is used as a reagent for the detection and determination of pyridine compounds. It has been used as alkylating agent to evaluate the depletion of intracellular erythrocyte glutathione (GSH). It is an irreversible inhibitor of human thioredoxin reductase.
Uses
1-Chloro-2,4-dinitrobenzene is a benzene derivative and is used in biochemical research as a substrate for glutathione S-transferase.
General Description
Pale yellow needles, almond odor.