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Basic Description
| Synonyms | CDNT | DNT-Cl | T97IUB50MN | 4-Chloro-3,.alpha.,.alpha.-trifluorotoluene | 4-chloro-3,5-dinitro benzotrifluoride | 4-Chloro-3,5-dinitro-a,a,a-trifluorotoluene | Benzotrifluoride, 4-chloro-3,5-dinitro- | 1-trifluoromethyl-3,5-dinitro-4-chlorobenzene | 2,6- |
|---|---|
| Specifications & Purity | ≥97% |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
- Subclass Trifluoromethylbenzenes
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkyl fluoride - Organochloride - Organofluoride - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
| External Descriptors | Not available |
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Associated Targets(Human)
TSHR
Tclin
Thyroid stimulating hormone receptor (29986 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PPARG
Tclin
Peroxisome proliferator-activated receptor gamma (15191 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ALDH1A1
Tchem
Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ALOX15
Tchem
Arachidonate 15-lipoxygenase (7108 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP3A4
Tclin
Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lymphoblastoid cell (5959 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HIF1A
Tchem
Hypoxia-inducible factor 1 alpha (6027 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TDP1
Tchem
Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Cruzipain (33337 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leishmania donovani (89745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cricetinae gen. sp. (3197 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TRXR
Thioredoxin reductase (20 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rorc
Nuclear receptor ROR-gamma (89407 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| Pubchem Sid | 504751869 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504751869 |
| IUPAC Name | 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene |
| INCHI | InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H |
| InChIKey | HFHAVERNVFNSHL-UHFFFAOYSA-N |
| Smiles | C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F |
| Isomeric SMILES | C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F |
| WGK Germany | 3 |
| RTECS | XS9065000 |
| UN Number | 2811 |
| Packing Group | I |
| Molecular Weight | 270.55 |
| Beilstein | 1220937 |
| Reaxy-Rn | 1220937 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1220937&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I1210047 |
Certificate of Analysis | Jun 04, 2024 | C102119 |
| D2410239 |
Certificate of Analysis | Mar 20, 2024 | C102119 |
| D2410240 |
Certificate of Analysis | Mar 20, 2024 | C102119 |
| F23051191 |
Certificate of Analysis | Jan 24, 2022 | C102119 |
| B2219369 |
Certificate of Analysis | Jan 24, 2022 | C102119 |
| F23051183 |
Certificate of Analysis | Jan 24, 2022 | C102119 |
| F23051181 |
Certificate of Analysis | Jan 24, 2022 | C102119 |
| B2219366 |
Certificate of Analysis | Jan 24, 2022 | C102119 |
| B2219367 |
Certificate of Analysis | Jan 24, 2022 | C102119 |
| B2219368 |
Certificate of Analysis | Jan 24, 2022 | C102119 |
Chemical and Physical Properties
| Solubility | Insoluble in water. |
|---|---|
| Flash Point(°F) | 258.8 °F |
| Flash Point(°C) | 126° |
| Boil Point(°C) | >250°C |
| Melt Point(°C) | 50-55°C |
| Molecular Weight | 270.550 g/mol |
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 0 |
| Exact Mass | 269.966 Da |
| Monoisotopic Mass | 269.966 Da |
| Topological Polar Surface Area | 91.600 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 303.000 |
| 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 |
Citations of This Product
| 1. He Li, Fu-Han Yang, Wen-Chao Zhang, Zhi-Jun Zhang, Shu-Juan Yu. (2022) Effects of moisture content on the enolization products formation in glucose–proline Maillard reaction models. JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE, 102 (15): (7249-7258). |
| 2. He Li, Chun-Jian Wu, Xiang-Yi Tang, Shu-Juan Yu. (2019) Insights into the Regulation Effects of Certain Phenolic Acids on 2,3-Dihydro-3,5-dihydroxy-6-methyl-4(H)-pyran-4-one Formation in a Microaqueous Glucose–Proline System. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 67 (32): (9050–9059). |
| 3. He Li, Xiang-Yi Tang, Chun-Jian Wu, Shu-Juan Yu. (2019) Formation of 2,3-dihydro-3,5-Dihydroxy-6-Methyl-4(H)-Pyran-4-One (DDMP) in glucose-amino acids Maillard reaction by dry-heating in comparison to wet-heating. LWT-FOOD SCIENCE AND TECHNOLOGY, 105 (156). |
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