3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
C13H19N3O4
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Identification
- CAS Number
- 40487-42-1
- EC Number
- 254-938-2
- UN Number
- 3077
- Index Number
- 609-042-00-X
- PubChem CID
- 38479
Physical-chemical properties
- Molecular Formula
- C13H19N3O4
- Molar Mass
- 281.31 g/mol
- IUPAC Name
- 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
Chemical Identifiers
- InChI
- InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
- InChI Key
- CHIFOSRWCNZCFN-UHFFFAOYSA-N
Overview
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline (CAS 40487-42-1) is a substituted aniline derivative with dinitro functionality and reproductive toxicity concerns. This specialized chemical compound represents a highly substituted aromatic amine featuring both methyl and dinitro substituents on the benzene ring, along with a branched pentyl group attached to the nitrogen atom. With a molecular formula of C13H19N3O4 and molecular weight of 281.31 g/mol, this compound exhibits the characteristic properties of nitroaromatic compounds while maintaining the basic aniline structure that makes it valuable for various industrial applications. The presence of two nitro groups at the 2,6-positions significantly influences the compound's reactivity and electronic properties, creating an electron-deficient aromatic system. The 3,4-dimethyl substitution pattern, combined with the N-pentan-3-yl group, provides specific steric and electronic characteristics that distinguish it from simpler aniline derivatives. This structural complexity places it in a similar category to other specialized carbamate and aniline derivatives such as propan-2-yl N-(3-chlorophenyl)carbamate, which also features substituted aromatic systems for targeted applications. Safety considerations are paramount when handling this material, as it carries reproductive toxicity warnings (Repr. 2) and significant aquatic toxicity classifications (Aquatic Acute 1; Aquatic Chronic 1). The compound requires careful handling protocols and appropriate containment measures to prevent environmental release. Primary industrial applications include use as a chemical intermediate in pharmaceutical synthesis, specialty agrochemical production, and as a building block for advanced materials where its unique substitution pattern provides specific performance characteristics. The compound's dinitro functionality makes it particularly valuable in applications requiring controlled reactivity or specific electronic properties. OYSI maintains reliable supply chains for this specialized chemical intermediate, ensuring consistent availability for European industrial customers requiring high-quality technical grade material.
Safety & Classification
Repr. 2; Aquatic Acute 1; Aquatic Chronic 1
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).
First Aid Measures
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Pendimethalin (ISO) |
| Marine Pollutant | No |
Frequently Asked Questions
What is 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is an organic chemical compound with the molecular formula C13H19N3O4 and CAS number 40487-42-1. This substituted aniline derivative contains nitro groups and alkyl substituents on the benzene ring, with a pentan-3-yl group attached to the nitrogen atom. It has a molecular weight of 281.31 g/mol and is classified as a reproductive toxicant and aquatic pollutant under GHS regulations.
What are the physicochemical properties of 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is a solid organic compound at room temperature with a molecular weight of 281.31 g/mol. As a nitroaniline derivative, it typically appears as a colored crystalline solid, often yellow to orange due to the nitro groups. The compound contains both polar nitro groups and non-polar alkyl chains, affecting its solubility characteristics in different solvents.
What is 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline used for?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is primarily used as a chemical intermediate in organic synthesis and pharmaceutical research. Its substituted aniline structure makes it valuable for developing specialized compounds in medicinal chemistry and agrochemical applications. The compound may also serve as a precursor for dye synthesis or as a research chemical for academic and industrial laboratories studying nitroaromatic compounds.
How to handle 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline safely?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline requires careful handling due to its reproductive toxicity classification (Repr. 2). Workers must wear appropriate personal protective equipment including nitrile gloves, safety goggles, and lab coats. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation. Avoid skin contact and ingestion. Pregnant women should avoid exposure due to reproductive hazards indicated by GHS08 pictogram.
How to store 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline correctly?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline should be stored in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Keep containers tightly sealed and properly labeled with hazard information. Store separately from strong oxidizers and reducing agents due to the presence of nitro groups. Ensure storage areas comply with local regulations for reproductive toxicants and environmental pollutants.
What to do in case of contact with 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?
Immediate action is required upon contact with 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline. For skin contact, remove contaminated clothing and rinse affected area with plenty of water for at least 15 minutes. If inhaled, move to fresh air immediately. For eye contact, flush with water for 15 minutes and remove contact lenses if present. Seek medical attention promptly, especially considering the reproductive toxicity hazard.
How to dispose of 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline appropriately?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline must be disposed of as hazardous waste through licensed waste management companies due to its environmental toxicity (Aquatic Acute 1, Aquatic Chronic 1). Never discharge to sewers or environment. Contact specialized chemical waste disposal services familiar with nitroaromatic compounds and reproductive toxicants. Follow local, national, and EU regulations for hazardous waste disposal including proper documentation.
How to transport 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is classified under ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transport purposes. This classification requires appropriate packaging, labeling, and documentation for road transport. Packages must bear Class 9 hazard labels and proper shipping names. Transport should comply with ADR regulations and be handled by qualified personnel familiar with hazardous materials transport requirements.
Is 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline subject to specific regulations?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is subject to multiple European regulations including REACH registration requirements and CLP classification as Repr. 2 and aquatic toxicant. While not currently listed as SVHC, it requires safety data sheets and proper hazard communication. The compound falls under reproductive toxicant regulations and environmental protection measures due to its aquatic toxicity classification requiring special handling protocols.
Where to buy 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline in Europe?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this compound with proper documentation, safety data sheets, and regulatory compliance for research and industrial applications. As a professional chemical distributor, OYSI ensures quality standards and handles the complex logistics required for this classified hazardous substance across European markets.
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3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is a dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.