analytical standard, 10μg/ml,u=2%, in acetone Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 6 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Specifications & Purity

analytical standard, 10μg/ml, u=2%, in acetone

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

Canonical Smiles	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
IUPAC Name	3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
InChIKey	CHIFOSRWCNZCFN-UHFFFAOYSA-N
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
Isomeric SMILES	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
UN Number	3077
Packing Group	III
Molecular Weight	281.31
Reaxy-Rn	2157711
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2157711&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Aniline and substituted anilines

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Aniline and substituted anilines
Intermediate Tree Nodes	Not available
Direct Parent	Dinitroanilines
Alternative Parents	Nitrotoluenes Nitrobenzenes o-Xylenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Dinitroaniline - Nitrobenzene - Nitrotoluene - Phenylalkylamine - Nitroaromatic compound - Xylene - O-xylene - Secondary aliphatic/aromatic amine - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic zwitterion - Amine - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
External Descriptors	Dinitroaniline herbicides
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cryptosporidium parvum (1150 Activities)

Lot Number	Certificate Type	Date	Item
A2206462	Certificate of Analysis	Jul 15, 2025	P109942
B1619130	Certificate of Analysis	Jul 07, 2023	P109942

Melt Point(°C)	54-58°C
Molecular Weight	281.310 g/mol
XLogP3	5.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	281.138 Da
Monoisotopic Mass	281.138 Da
Topological Polar Surface Area	104.000 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	349.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

1. Chang Wang, Shihao Zhou, Qingqiang Cui, Mengya Zhang, Linqi Zheng, Shuang Li, Xiangdong Liu, Ming Chen. (2023) Self-floating g-C3N4/h-BN/Au photo-thermal catalysts with unprecedented thermostability at solar-activated heating condition for reusable degradation of organic pollutants. APPLIED CATALYSIS B-ENVIRONMENTAL, [PMID:] [10.1016/j.apcatb.2023.123491]
2. Ferry Saputra, Michael Edbert Suryanto, Gilbert Audira, Cao Thang Luong, Chih-Hsin Hung, Marri Jmelou Roldan, Ross D. Vasquez, Chung-Der Hsiao. (2023) Using DeepLabCut for markerless cardiac physiology and toxicity estimation in water fleas (Daphnia magna). AQUATIC TOXICOLOGY, [PMID:37689033] [10.1016/j.aquatox.2023.106676]
3. Xu Jinmeng, Zhang Yan, Wu Kaiqing, Zhang Lina, Ge Shenguang, Yu Jinghua. (2017) A molecularly imprinted polypyrrole for ultrasensitive voltammetric determination of glyphosate. MICROCHIMICA ACTA, 184 (7): (1959-1967). [PMID:] [10.1007/s00604-017-2200-9]
4. Jingfang Guo, Feng Zhao, Zhenhui Yue, Zhen Lei. (2024) Acetylcholinesterase-free colorimetric sensing platform for carbosulfan detection based on hollow PDA/MnO2 nanozyme. FOOD CHEMISTRY, [PMID:39571438] [10.1016/j.foodchem.2024.142075]
5. Hou Guorong, Yun Yanjing, Wang Minqiang, Wang Ying, Chen Hao, Zhang Longcheng, Wang Feng, Xia Qingyou, Liu Yang, Lu Zhisong, Bao Shu-Juan. (2019) A coaxial nanocable textured by a cerium oxide shell and carbon core for sensing nitric oxide. MICROCHIMICA ACTA, 186 (12): (1-8). [PMID:31732798] [10.1007/s00604-019-3839-1]
6. Xiangying Li, Qiushuo Li, Qiong Xu, Meifen Huang, Weili Li, Qiong Wu, Hao Ai, Degen Li, Haijun Pang. (2026) Exploration of complex-based probe for pesticide residue detection: Specific recognition achieved via the synergistic effect of coordination water and supramolecular chains. FOOD CHEMISTRY, [PMID:41499899] [10.1016/j.foodchem.2025.147837]

Pendimethaline solution - analytical standard, 10μg/ml,u=2%, in acetone , CAS No.40487-42-1

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Quality documents

Literature proof

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

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