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EC number: 221-717-7 | CAS number: 3209-22-1
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Oxidising properties
Administrative data
Link to relevant study record(s)
- Endpoint:
- oxidising solids
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Result of semiempirical SCF MO calculations in combination with testing on structurally related compounds
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Principles of method if other than guideline:
- A series of semiempirical SCF-MO calculations was performed using the MOPAC program package with the PM3 Hamiltonian in combination with testing on structurally related compounds.
- GLP compliance:
- no
- Sample tested:
- other: SCF MO calculation
- Parameter:
- other: calculation
- Remarks on result:
- other: see remark:
- Remarks:
- The rank describes the relative oxidation potential which is totally in agreement with chemical intuition. Since m-Nitrotoluene (rank 5) as well as 2, 4-Dichloronitrobenzene (rank 1) have been found to be not an oxidizer in testing, the substances with intermediate ranks should not be classified as such either. Therefore 2, 3-Dichloronitrobenzene is not to be classified as an oxidising solid.
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- 1,2-dichloro-3-nitrobenzene (2,3-Dichloronitrobenzene) is not to be classified as an oxidising solid.
- Executive summary:
Heitkamp D and Keldenich H-P (Currenta), 2009
A test conducted according to the Guideline EC A.21 showed that the mean pressure rise time for 3-nitrotoluene (m-nitrotoluene) (6850 ms; five run tests) was longer than the pressure rise time for the reference substance (65% nitric acid, 2550 ms; single value). Furthermore, no spontaneous ignition was observed. Therefore, 3-nitrotoluene was found to have no oxidising properties.
Similarly 2,4-Dichloronitrobenzene (CAS: 611-06-3) did not exhibit any oxidising behaviour in the UN O.2 test.
A series of semiempirical SCF-MO calculations resulted a rank.
The rank describes the relative oxidation potential which is totally in agreement with chemical intuition.Since m-Nitrotoluene (99-08-1) (rank 5) as well as 2,4 -Dichloronitrobenzene (rank 1) have been found to be not an oxidizer in testing, the substances with intermediate ranks should not be classified as such either.
Therefore 1,2-dichloro-3-nitrobenzene (2,3-Dichloronitrobenzene) is not to be classified as an oxidising solid.
Reference
In report 2009/01371, m-Nitrotoluene (liquid at room temperature) was found to have no oxidising properties in the EC A.21 test. Similarly 2, 4-Dichloronitrobenzene (solid at room temperature) did not exhibit any oxidising behaviour in the UN O.2 test (see report 2009/01427).
A redox reaction means the transfer of electrons from the reducing to the oxidising agent. Therefore, electron-with drawing substituents should increase a molecule¿s oxidation potential. For nitro compounds, the net atomic charge on the Nitrogen atom of the NO2group should be a simple indicator of this effect.
Therefore, a series of semiempirical SCF-MO calculations was performed using the MOPAC program package with the PM3 Hamiltonian. The results are shown in the table below:
Compound |
Net atomic charge (calculated) |
Rank |
m-Nitrotoluene (CAS: 99-08-1) |
1,3060 |
5 |
o-Chloronitrobenzene (CAS: 88-73-3) |
1,3089 |
2 |
2, 3-Dichloronitrobenezene (CAS: 3209-22-1) |
1,3083 |
3 |
2, 4-Dichloronitrobenezene (CAS: 611-06-3) |
1,3104 |
1 |
3, 4-Dichloronitrobenezene (CAS: 99-54-7) |
1,3066 |
4 |
Table 1: Net atomic charges and rank of oxidation potential
The rank describes the relative oxidation potential which is totally in agreement with chemical intuition. Since m-Nitrotoluene (rank 5) as well as 2, 4-Dichloronitrobenzene (rank 1) have been found to be not an oxidizer in testing, the substances with intermediate ranks should not be classified as such either.
Therefore 2, 3-Dichloronitrobenzene is not to be classified as an oxidising solid.
Description of key information
A test conducted according to the Guideline EC A.21 showed that the mean pressure rise time for 3-nitrotoluene (m-nitrotoluene) (6850 ms; five run tests) was longer than the pressure rise time for the reference substance (65% nitric acid, 2550 ms; single value). Furthermore, no spontaneous ignition was observed. Therefore, 3-nitrotoluene was found to have no oxidising properties.
Similarly 2,4-Dichloronitrobenzene (CAS: 611-06-3) did not exhibit any oxidising behaviour in the UN O.2 test.
A series of semiempirical SCF-MO calculations resulted a rank.
The rank describes the relative oxidation potential which is totally in agreement with chemical intuition.Since m-Nitrotoluene (99-08-1) (rank 5) as well as 2,4 -Dichloronitrobenzene (rank 1) have been found to be not an oxidizer in testing, the substances with intermediate ranks should not be classified as such either.
Therefore 1,2-dichloro-3-nitrobenzene (2,3-Dichloronitrobenzene) is not to be classified as an oxidising solid.
Key value for chemical safety assessment
- Oxidising properties:
- non oxidising
Additional information
Justification for classification or non-classification
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