HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzene, 1,3-dichloro-5-nitro-
1,3-DICHLORO-5-NITROBENZENE · Enalapril Impurity 15 · m-Dichloronitrobenzene · 3,5-DICHLORONITROBENZENE · meta-Dichloronitrobenzene · 5-nitro-m-dichlorobenzene · 3,5-Dichloro-1-nitrobenzene · 1,3-dichloro-5-nitro-benzen
Identifiers & Physical Properties
| CAS No. | 618-62-2 |
|---|---|
| Molecular formula | C6H3Cl2NO2 |
| Average molar mass | 192 g/mol |
| Monoisotopic mass | 190.9540837 g/mol |
| SMILES | O=[N+]([O-])c1cc(Cl)cc(Cl)c1 |
| InChIKey | RNABGKOKSBUFHW-UHFFFAOYSA-N |
| PubChem CID | 12064 |
| EC No. | 210-557-3 |
| DTXSID | DTXSID1060683 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 45.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 149 |
| Melting point | 64-65 °C(lit.) |
| Boiling point | 259.71°C (rough estimate) |
| Density | 1.4000 |
| Vapor pressure | 1.5-101300Pa at 25-250℃ |
| Refractive index | 1.4000 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Crystals |
| Color | Orange to brown |
| Solubility | insoluble |
| BRN | 2208877 |
| Henry's law constant | 8.4×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | 1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H |
| InChIKey | RNABGKOKSBUFHW-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cc(Cl)cc(Cl)c1 |
| LogP (partition coefficient) | 3.09 at 25℃ |
| CAS DataBase Reference | 618-62-2(CAS DataBase Reference) |
| FDA UNII | 4VSD7Q7FUH |
| NIST Chemistry Reference | 3,5-Dichloronitrobenzene(618-62-2) |
| EPA Substance Registry System | Benzene, 1,3-dichloro-5-nitro- (618-62-2) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07,GHS09 |
| Signal word | Warning |
| GHS hazard statements | H302-H319-H410 |
| GHS precautionary statements | P264-P270-P273-P280-P301+P312-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 26-36/37-36/37/39-36 |
| UN transport number | UN3077 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| TSCA inventory status | TSCA listed |
| Hazard class | 9Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2 |
| Packing group | III |
| Customs code | 29049095 |
| Storage class | 11 - Combustible Solids |
| REACH registrations | Inactive |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
|---|---|
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| UN transport number | UN3077 |
| Customs code | 29049095 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07,GHS09 |
| Hazard symbols | Xi,Xn |
| hazard_note | Irritant |
| Safety statements (S) | 26-36/37-36/37/39-36 |
| Hazard class | 9Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| GHS hazard statements | H302-H319-H410 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| REACH registrations | Inactive |
| GHS precautionary statements | P264-P270-P273-P280-P301+P312-P305+P351+P338 |
Applications & Uses
Uses
1,3-Dichloro-5-nitrobenzene was used as an internal standard in the 1H nuclear magnetic resonance spectroscopic method for the assay of phenylbutazone and oxyphenbutazone.
General Description
1,3-Dichloro-5-nitrobenzene was tested for fungitoxicity against Aspergillus niger, A. oryzae, Trichoderma viride, Myrothecium verrucaria and Trichophyton mentagrophytes.